PARATEC RELEASE 5.1.11b1          Date: 2002/07/23 18:02:58 $     
   maintained by David Raczkowski dbraczkowski@lbl.gov  (510) 495-2990     

               RUN Sun Jan  5 12:10:20 2003 ON   16 PROCESSORS

 Lattice information
 -------------------

 atomic positions relative to lattice vectors:

 Pd #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 Pd #   2:    0.125000000000    0.000000000000    0.000000000000     0.20
 Pd #   3:    0.250000000000    0.000000000000    0.000000000000     0.20
 Pd #   4:    0.375000000000    0.000000000000    0.000000000000     0.20
 Pd #   5:    0.500000000000    0.000000000000    0.000000000000     0.20
 Pd #   6:    0.062500000000    0.500000000000    0.500000000000     0.20
 Pd #   7:    0.187500000000    0.500000000000    0.500000000000     0.20
 Pd #   8:    0.312500000000    0.500000000000    0.500000000000     0.20
 Pd #   9:    0.437500000000    0.500000000000    0.500000000000     0.20
 Pd #  10:    0.562500000000    0.500000000000    0.500000000000     0.20

 atomic positions in cartesian coordinates:

 Pd #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 Pd #   2:    7.350411071152    0.000000000000    0.000000000000     0.20
 Pd #   3:   14.700822142304    0.000000000000    0.000000000000     0.20
 Pd #   4:   22.051233213456    0.000000000000    0.000000000000     0.20
 Pd #   5:   29.401644284608    0.000000000000    0.000000000000     0.20
 Pd #   6:    3.675205535576    0.000000000000    3.675205535576     0.20
 Pd #   7:   11.025616606728    0.000000000000    3.675205535576     0.20
 Pd #   8:   18.376027677880    0.000000000000    3.675205535576     0.20
 Pd #   9:   25.726438749032    0.000000000000    3.675205535576     0.20
 Pd #  10:   33.076849820184    0.000000000000    3.675205535576     0.20

 Cell volume = 1588.5280 au.

 lattice vectors (a.u.)

    58.803288569216    0.000000000000    0.000000000000
     0.000000000000    3.675205535576    3.675205535576
     0.000000000000   -3.675205535576    3.675205535576

 reciprocal basis (a.u.)

     0.106850917016    0.000000000000    0.000000000000
     0.000000000000    0.854807336128    0.854807336128
     0.000000000000   -0.854807336128    0.854807336128

 The crystal system is tetragonal   with operations: 
       1  2  3  4 17 18 19 20 25 26 27 28 41 42 43 44

 The space group is non-symmorphic
 (Or a non-standard origin of coordinates is used)

 Operation number    1  2  3  4 17 18 19 20 25 26 27 28 41 42 43 44



    Rotation matrices (r-lattice) and fractional translations (r-lattice)


    1     1  0  0     0  1  0     0  0  1      0.00000  0.00000  0.00000 E    
    2     1  0  0     0 -1  0     0  0 -1      0.00000  0.00000  0.00000 C2   
    3    -1  0  0     0  0 -1     0 -1  0     -0.43750 -0.50000 -0.50000 C2   
    4    -1  0  0     0  0  1     0  1  0     -0.43750 -0.50000 -0.50000 C2   
    5    -1  0  0     0 -1  0     0  0  1     -0.43750 -0.50000 -0.50000 C2   
    6    -1  0  0     0  1  0     0  0 -1     -0.43750 -0.50000 -0.50000 C2   
    7     1  0  0     0  0  1     0 -1  0      0.00000  0.00000  0.00000 C4   
    8     1  0  0     0  0 -1     0  1  0      0.00000  0.00000  0.00000 C4   
    9    -1  0  0     0 -1  0     0  0 -1     -0.43750 -0.50000 -0.50000 IE   
   10    -1  0  0     0  1  0     0  0  1     -0.43750 -0.50000 -0.50000 IC2  
   11     1  0  0     0  0  1     0  1  0      0.00000  0.00000  0.00000 IC2  
   12     1  0  0     0  0 -1     0 -1  0      0.00000  0.00000  0.00000 IC2  
   13     1  0  0     0  1  0     0  0 -1      0.00000  0.00000  0.00000 IC2  
   14     1  0  0     0 -1  0     0  0  1      0.00000  0.00000  0.00000 IC2  
   15    -1  0  0     0  0 -1     0  1  0     -0.43750 -0.50000 -0.50000 IC4  
   16    -1  0  0     0  0  1     0 -1  0     -0.43750 -0.50000 -0.50000 IC4  
  skipping symmetry check!

 Restoring inversion symmetry...

 New coordinates:


 Pd #   1:    0.218750000000    0.250000000000    0.250000000000
 Pd #   2:    0.343750000000    0.250000000000    0.250000000000
 Pd #   3:    0.468750000000    0.250000000000    0.250000000000
 Pd #   4:    0.593750000000    0.250000000000    0.250000000000
 Pd #   5:    0.718750000000    0.250000000000    0.250000000000
 Pd #   6:    0.281250000000    0.750000000000    0.750000000000
 Pd #   7:    0.406250000000    0.750000000000    0.750000000000
 Pd #   8:    0.531250000000    0.750000000000    0.750000000000
 Pd #   9:    0.656250000000    0.750000000000    0.750000000000
 Pd #  10:    0.781250000000    0.750000000000    0.750000000000



 The crystal system is tetragonal   with operations: 
       1  2  3  4 17 18 19 20 25 26 27 28 41 42 43 44

 The space group is non-symmorphic
 (Or a non-standard origin of coordinates is used)

 Operation number    1  2  3  4 17 18 19 20 25 26 27 28 41 42 43 44



    Rotation matrices (r-lattice) and fractional translations (r-lattice)


    1     1  0  0     0  1  0     0  0  1      0.00000  0.00000  0.00000 E    
    2     1  0  0     0 -1  0     0  0 -1      0.00000 -0.50000 -0.50000 C2   
    3    -1  0  0     0  0 -1     0 -1  0      0.00000  0.00000  0.00000 C2   
    4    -1  0  0     0  0  1     0  1  0      0.00000  0.50000  0.50000 C2   
    5    -1  0  0     0 -1  0     0  0  1      0.00000  0.00000  0.50000 C2   
    6    -1  0  0     0  1  0     0  0 -1      0.00000  0.50000  0.00000 C2   
    7     1  0  0     0  0  1     0 -1  0      0.00000 -0.50000  0.00000 C4   
    8     1  0  0     0  0 -1     0  1  0      0.00000  0.00000 -0.50000 C4   
    9    -1  0  0     0 -1  0     0  0 -1      0.00000  0.00000  0.00000 IE   
   10    -1  0  0     0  1  0     0  0  1      0.00000  0.50000  0.50000 IC2  
   11     1  0  0     0  0  1     0  1  0      0.00000  0.00000  0.00000 IC2  
   12     1  0  0     0  0 -1     0 -1  0      0.00000 -0.50000 -0.50000 IC2  
   13     1  0  0     0  1  0     0  0 -1      0.00000  0.00000 -0.50000 IC2  
   14     1  0  0     0 -1  0     0  0  1      0.00000 -0.50000  0.00000 IC2  
   15    -1  0  0     0  0 -1     0  1  0      0.00000  0.50000  0.00000 IC4  
   16    -1  0  0     0  0  1     0 -1  0      0.00000  0.00000  0.50000 IC4  
  skipping symmetry check!

 EXCHANGE-CORRELATION: CEPERLEY-ALDER

 ENERGY CUTOFF EMAX               =    60.000000
 BROYDEN MIXING CUTOFF            =     5.000000
 ENERGY SUBMATRIX CUTOFF EMAX     =    10.000000
 POTENTIAL CONVERGENCE CRITERION  = 0.100000E-03
 SAFETY FOR DIAGONALIZATION       =     1.000000
 DIAGONALIZATION ACCURACY         = 0.100000E-11
 DIAGONALIZATION METHOD           = Grassmann_me
 POTENITAL MIXING  METHOD         = pulay_kerker
 COLD SMEARING II
 SMEARING PARAMETER [eV]          =     0.100000
 OPTIMIZING STARTING GUESS IN NMR CALCULATION
 OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION


 ================ JOB: SELF-CONSISTENT FIELD =====================


 SIZE OF POTENTIAL GSPACE =     6227 WITH FFT GRID    308    28    28


 POTENTIALS :
 ------------
  USING an FHI pseudopotential
 
  0.25  0.25  9.50  atomic occupations
 vql0= 162.386297459122233

 Nonlocal potential: 
 ------------------
 Number of projectors:    80

 NORMALIZED EWALD ENERGY =  30765.81886595

 EWALD ANALYSIS
 **************
                                                  1/3
 ENERGY :            ENERGY (RY)                *V    (RY*A.U.)
                 2636.7574841220               30765.818865952

 FORCES(CARTESIAN) :   N           COORD                   FORCE (RY/A.U.)
                   A1    A2    A3           -X-       -Y-       -Z-
            1    0.219 0.250 0.250     **********  0.000000  0.000000
            2    0.344 0.250 0.250     -87.220062  0.000000  0.000000
            3    0.469 0.250 0.250     -17.444072  0.000000  0.000000
            4    0.594 0.250 0.250      52.332220  0.000000  0.000000
            5    0.719 0.250 0.250     122.134601  0.000000  0.000000
            6    0.281 0.750 0.750     **********  0.000000  0.000000
            7    0.406 0.750 0.750     -52.332220  0.000000  0.000000
            8    0.531 0.750 0.750      17.444072  0.000000  0.000000
            9    0.656 0.750 0.750      87.220062  0.000000  0.000000
           10    0.781 0.750 0.750     155.189973  0.000000  0.000000

 STRESS(CARTESIAN) :                         SIGMA * V (RY)
              -XX-      -YY-      -ZZ-      -XY-      -YZ-      -ZX-
         ******************************  0.000000  0.000000  0.000000


 K POINT GENERATION:
 ------------------
    10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS :
    N =    2    8    8      S =  0.50  0.50  0.50      NB =   66

    I       W                 RK                      RKCAR            EKIN

    1     0.0625000     0.2500  0.0625  0.0625     0.027  0.000  0.107     0.012
    2     0.1250000     0.2500  0.0625  0.1875     0.027 -0.107  0.214     0.058
    3     0.1250000     0.2500  0.0625  0.3125     0.027 -0.214  0.321     0.149
    4     0.1250000     0.2500  0.0625  0.4375     0.027 -0.321  0.427     0.286
    5     0.0625000     0.2500  0.1875  0.1875     0.027  0.000  0.321     0.103
    6     0.1250000     0.2500  0.1875  0.3125     0.027 -0.107  0.427     0.195
    7     0.1250000     0.2500  0.1875  0.4375     0.027 -0.214  0.534     0.332
    8     0.0625000     0.2500  0.3125  0.3125     0.027  0.000  0.534     0.286
    9     0.1250000     0.2500  0.3125  0.4375     0.027 -0.107  0.641     0.423
   10     0.0625000     0.2500  0.4375  0.4375     0.027  0.000  0.748     0.560

 HAMILTON MATRIX DIMENSIONS:
 ---------------------------
                    K-POINT                    DIMENSION
   1        0.2500    0.0625    0.0625             12489
   2        0.2500    0.0625    0.1875             12515
   3        0.2500    0.0625    0.3125             12497
   4        0.2500    0.0625    0.4375             12495
   5        0.2500    0.1875    0.1875             12478
   6        0.2500    0.1875    0.3125             12475
   7        0.2500    0.1875    0.4375             12472
   8        0.2500    0.3125    0.3125             12457
   9        0.2500    0.3125    0.4375             12408
  10        0.2500    0.4375    0.4375             12336


 SCREENING :
 -----------

  MAX AND MIN OF CHARGE DENSITY   889.8629    0.1065
  MAX AND MIN COMPLEX COMPONENT      0.0       0.0    

-------------------- BEGIN OF SELF-CONSISTENT LOOP --------------------
 3.61702823638916016  SCFLOOP TIME  BEFORE ITERATION 1

  MAX AND MIN OF POTENTIAL     4.0411   -1.1559
  MAX AND MIN COMPLEX COMPONENT      0.0       0.0    


 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =      1.381714
            pot decl read_pseudo  =      0.760132
            pot_gspace            =      2.311798
            vout                  =      0.095016
            k_gspace              =      0.776978
            wavefunction- all k   =      8.439484
            mixing in scfloop     =      3.990692
            k-space NON-local     =      1.037598
 +  start guess memory
            glist-to map vloc     =      0.765625
            dense ham             =      0.765625
            vnlsub map Vnon-loc   =      0.546875
 or +  diagonalization memory
            wf copy in CG         =      4.219742
            occupied space in CG  =      0.153839

 Estimated total memory usage:     35.167 MBytes / proc
 
 START GUESS SIZE   874
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  1.31956    
 START GUESS SIZE   865
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  3.22962    
 START GUESS SIZE   859
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  2.58963    
 START GUESS SIZE   845
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  4.87260    
 START GUESS SIZE   867
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  1.89404    
 START GUESS SIZE   853
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  2.66329    
 START GUESS SIZE   835
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  4.01389    
 START GUESS SIZE   835
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  2.48763    
 START GUESS SIZE   834
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  3.71894    
 START GUESS SIZE   829
 PROCESSOR GRID   4 x   4 BLOCKSIZE  32
 after   8 iter., residual error =  4.85566    

 The Fermi level (includes vxc(0)) is   -0.45269629 Ry

 vxc0(1)=   -0.64743745 Ry
 k-point:  1
    -1.207    -1.157    -1.103    -1.047    -1.017    -1.005    -0.978
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.973    -0.967    -0.946    -0.916    -0.887    -0.858    -0.843
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.833    -0.811    -0.794    -0.791    -0.790    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.759    -0.741    -0.733    -0.716    -0.699    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.692    -0.682    -0.681    -0.676    -0.672    -0.664    -0.650
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.644    -0.638    -0.618    -0.612    -0.609    -0.604
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.576    -0.566    -0.563    -0.553    -0.550    -0.546
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.538    -0.529    -0.484    -0.462    -0.448    -0.447    -0.443
    (1.000)   (1.000)   (1.000)   (1.076)   (0.089)   (0.065)   (0.007)  
    -0.425    -0.316    -0.302     0.039     0.063     0.142     0.182
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.211     0.312     0.343     0.381     0.462     0.591     0.811
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.154    -1.107    -1.058    -1.008    -0.979    -0.972    -0.942
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.936    -0.931    -0.911    -0.883    -0.857    -0.840    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.823    -0.817    -0.814    -0.790    -0.788    -0.773    -0.769
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.760    -0.756    -0.740    -0.729    -0.725    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.694    -0.684    -0.681    -0.667    -0.657    -0.655
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.636    -0.635    -0.625    -0.611    -0.599    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.575    -0.570    -0.561    -0.559    -0.555    -0.533    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.500    -0.465    -0.452    -0.444    -0.434    -0.407    -0.383
    (1.000)   (1.067)   (0.343)   (0.013)   (0.000)   (0.000)   (0.000)  
    -0.288    -0.260    -0.200    -0.113     0.070     0.105     0.133
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.192     0.275     0.304     0.405     0.473     0.531     0.542
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.064    -1.036    -1.009    -0.984    -0.959    -0.944    -0.913
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.907    -0.890    -0.869    -0.849    -0.836    -0.814    -0.808
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.802    -0.795    -0.794    -0.787    -0.783    -0.777
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.769    -0.764    -0.749    -0.748    -0.733    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.709    -0.705    -0.702    -0.684    -0.670    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.632    -0.625    -0.614    -0.613    -0.592    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.565    -0.556    -0.552    -0.533    -0.518    -0.510
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.503    -0.465    -0.446    -0.424    -0.407    -0.344    -0.289
    (1.000)   (1.068)   (0.036)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.155    -0.149    -0.039    -0.003     0.113     0.168     0.182
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.225     0.260     0.307     0.358     0.423     0.538     0.618
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  4
    -1.007    -1.006    -0.977    -0.971    -0.945    -0.931    -0.900
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.887    -0.867    -0.844    -0.842    -0.831    -0.824    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.804    -0.802    -0.795    -0.788    -0.783    -0.769
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.765    -0.761    -0.754    -0.746    -0.736    -0.727    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.701    -0.697    -0.690    -0.685    -0.671    -0.667    -0.653
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.629    -0.622    -0.600    -0.595    -0.558    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.537    -0.505    -0.502    -0.494    -0.480    -0.455
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.680)  
    -0.446    -0.424    -0.403    -0.373    -0.361    -0.334    -0.304
    (0.032)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.281    -0.260    -0.203    -0.129     0.078     0.113     0.154
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.214     0.269     0.297     0.387     0.444     0.479     0.534
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  5
    -1.106    -1.060    -1.015    -0.971    -0.955    -0.936    -0.918
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.908    -0.897    -0.895    -0.879    -0.866    -0.863    -0.843
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.832    -0.832    -0.815    -0.793    -0.781    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.772    -0.769    -0.769    -0.758    -0.745    -0.736    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.710    -0.693    -0.693    -0.691    -0.684    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.657    -0.633    -0.632    -0.623    -0.620    -0.612
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.603    -0.582    -0.569    -0.567    -0.567    -0.552    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.507    -0.503    -0.487    -0.455    -0.452    -0.443    -0.407
    (1.000)   (1.000)   (1.000)   (0.586)   (0.338)   (0.009)   (0.000)  
    -0.345    -0.286    -0.201    -0.042     0.002     0.137     0.169
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.184     0.237     0.299     0.356     0.390     0.479     0.519
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.028    -0.996    -0.968    -0.943    -0.930    -0.921    -0.899
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.891    -0.877    -0.861    -0.860    -0.856    -0.836
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.830    -0.821    -0.815    -0.809    -0.798    -0.785
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.758    -0.755    -0.750    -0.748    -0.735    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.701    -0.695    -0.693    -0.676    -0.662    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.636    -0.624    -0.610    -0.601    -0.586    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.582    -0.575    -0.560    -0.541    -0.529    -0.526    -0.504
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.500    -0.476    -0.461    -0.452    -0.420    -0.356    -0.334
    (1.000)   (1.001)   (1.054)   (0.337)   (0.000)   (0.000)   (0.000)  
    -0.255    -0.190    -0.036     0.001     0.027     0.037     0.147
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.177     0.226     0.285     0.395     0.434     0.480     0.631
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  7
    -0.976    -0.972    -0.957    -0.948    -0.933    -0.927    -0.903
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.901    -0.885    -0.878    -0.857    -0.856    -0.849    -0.845
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.820    -0.818    -0.812    -0.800    -0.792    -0.787    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.748    -0.747    -0.747    -0.742    -0.734    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.708    -0.699    -0.695    -0.687    -0.653    -0.648    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.600    -0.582    -0.581    -0.567    -0.566    -0.558    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.526    -0.501    -0.493    -0.491    -0.478    -0.468    -0.454
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.031)   (0.482)  
    -0.398    -0.390    -0.385    -0.344    -0.310    -0.291    -0.282
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.248    -0.144    -0.084     0.005     0.025     0.049     0.153
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.258     0.306     0.331     0.430     0.476     0.498     0.578
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  8
    -0.999    -0.958    -0.956    -0.931    -0.931    -0.920    -0.912
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.907    -0.902    -0.886    -0.886    -0.873    -0.870    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.842    -0.829    -0.818    -0.805    -0.792    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.746    -0.729    -0.728    -0.728    -0.697    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.692    -0.676    -0.664    -0.656    -0.651    -0.639    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.620    -0.606    -0.604    -0.583    -0.564    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.535    -0.525    -0.514    -0.510    -0.492    -0.490
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.454    -0.410    -0.402    -0.383    -0.308    -0.264
    (1.000)   (0.478)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.178    -0.110    -0.045    -0.009     0.078     0.159     0.203
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.310     0.330     0.359     0.403     0.424     0.492     0.632
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  9
    -0.988    -0.976    -0.958    -0.956    -0.940    -0.932    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.928    -0.903    -0.903    -0.899    -0.896    -0.862    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.857    -0.854    -0.807    -0.802    -0.779    -0.769    -0.757
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.747    -0.738    -0.724    -0.698    -0.694    -0.689    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.668    -0.648    -0.645    -0.615    -0.609    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.567    -0.562    -0.542    -0.537    -0.521    -0.504
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.498    -0.498    -0.484    -0.481    -0.470    -0.464    -0.415
    (1.000)   (1.000)   (1.000)   (1.000)   (1.018)   (1.079)   (0.000)  
    -0.413    -0.393    -0.351    -0.283    -0.256    -0.232    -0.184
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.173    -0.127    -0.058     0.021     0.105     0.116     0.242
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.317     0.333     0.376     0.453     0.499     0.512     0.630
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point: 10
    -1.011    -1.010    -0.978    -0.976    -0.967    -0.964    -0.941
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.938    -0.935    -0.931    -0.899    -0.896    -0.890    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.849    -0.807    -0.801    -0.766    -0.763    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.748    -0.702    -0.694    -0.653    -0.652    -0.641    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.605    -0.602    -0.599    -0.571    -0.564    -0.553    -0.539
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.537    -0.517    -0.515    -0.504    -0.502    -0.493    -0.474
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.003)  
    -0.457    -0.441    -0.440    -0.437    -0.436    -0.385    -0.359
    (0.862)   (0.003)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.317    -0.306    -0.180    -0.143    -0.039    -0.004     0.083
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.118     0.187     0.192     0.226     0.254     0.301     0.308
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.342     0.359     0.362     0.486     0.547     0.580     0.591
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   869.0977    0.0755
  MAX AND MIN COMPLEX COMPONENT     0.30E-12 -0.34E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1600
 LARGEST POTENTIAL DIFFERENCE:  5.15339    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  1 :
           ---------------------

           BAND ENERGY          =      -8.6586231452    0.00000000
           HXC  CORRECTION      =    6879.3751916283    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =     455.6805027452    0.00000000
           IONIC    ENERGY      =   -6811.0163091305    0.00000000
           NONLOCAL ENERGY      =    -532.6980083882    0.00000000
           HARTREE  ENERGY      =    3700.2841699269    0.00000000
           EXCHANGE CORRELATION =     -94.1346992441    0.00000000
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0003784193    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -542.9026644277    0.00000000
           TOTAL ENERGY         =    -542.9028536374    0.00000000
  time for potential mixing  82.2152878046035767
 90  SCFLOOP # H*Psi  AFTER ITERATION 1
 85.8300116062164307  SCFLOOP TIME  BEFORE ITERATION 2

  MAX AND MIN OF POTENTIAL     3.8829   -1.1163
  MAX AND MIN COMPLEX COMPONENT     0.32E-15 -0.35E-15

 after   3 iter., residual error = 0.349347E-01
 after   3 iter., residual error = 0.132800    
 after   3 iter., residual error = 0.105507    
 after   3 iter., residual error = 0.116253    
 after   3 iter., residual error = 0.356079E-01
 after   3 iter., residual error = 0.807719E-01
 after   3 iter., residual error = 0.150026    
 after   3 iter., residual error = 0.723434E-01
 after   3 iter., residual error = 0.136108    
 after   3 iter., residual error = 0.204614    

 The Fermi level (includes vxc(0)) is   -0.53274871 Ry

 vxc0(1)=   -0.65961177 Ry
 k-point:  1
    -1.186    -1.148    -1.104    -1.054    -1.007    -1.002    -0.983
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.979    -0.964    -0.944    -0.924    -0.901    -0.901    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.848    -0.822    -0.804    -0.796    -0.782    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.765    -0.760    -0.754    -0.748    -0.742    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.714    -0.712    -0.694    -0.690    -0.679    -0.674    -0.671
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.658    -0.649    -0.646    -0.640    -0.638    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.610    -0.609    -0.600    -0.597    -0.583    -0.575
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.566    -0.549    -0.535    -0.532    -0.525    -0.520
    (1.000)   (1.000)   (1.021)   (0.608)   (0.319)   (0.023)   (0.001)  
    -0.480    -0.386    -0.361    -0.047    -0.036     0.047     0.082
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.165     0.274     0.335     0.349     0.436     0.550     0.830
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.134    -1.099    -1.060    -1.017    -0.977    -0.970    -0.952
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.951    -0.932    -0.913    -0.893    -0.881    -0.880    -0.868
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.848    -0.832    -0.825    -0.804    -0.804    -0.788    -0.784
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.766    -0.763    -0.756    -0.753    -0.749    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.733    -0.729    -0.716    -0.709    -0.688    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.670    -0.664    -0.659    -0.657    -0.645    -0.642
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.633    -0.619    -0.612    -0.609    -0.589    -0.582
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.563    -0.554    -0.531    -0.525    -0.501    -0.481
    (1.000)   (1.000)   (1.003)   (0.258)   (0.029)   (0.000)   (0.000)  
    -0.383    -0.362    -0.249    -0.182    -0.015     0.084     0.123
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.146     0.242     0.284     0.354     0.424     0.525     0.534
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.048    -1.028    -1.008    -0.988    -0.967    -0.947    -0.928
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.925    -0.889    -0.875    -0.866    -0.859    -0.844    -0.842
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.813    -0.795    -0.792    -0.788    -0.781    -0.781
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.776    -0.771    -0.766    -0.762    -0.760    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.754    -0.749    -0.733    -0.731    -0.723    -0.715    -0.701
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.678    -0.670    -0.656    -0.655    -0.641    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.612    -0.602    -0.592    -0.585    -0.584    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.548    -0.531    -0.513    -0.501    -0.469    -0.372
    (1.000)   (1.032)   (0.291)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.195    -0.171    -0.112    -0.067     0.017     0.118     0.134
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.198     0.230     0.262     0.315     0.367     0.468
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.999    -0.999    -0.977    -0.975    -0.956    -0.949    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.912    -0.869    -0.865    -0.858    -0.839    -0.831    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.812    -0.803    -0.803    -0.795    -0.792    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.784    -0.776    -0.773    -0.770    -0.762    -0.750    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.737    -0.728    -0.721    -0.713    -0.711    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.680    -0.671    -0.644    -0.617    -0.608    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.581    -0.567    -0.560    -0.553    -0.546    -0.533
    (1.000)   (1.000)   (1.000)   (1.000)   (1.004)   (1.065)   (0.452)  
    -0.529    -0.500    -0.480    -0.474    -0.439    -0.404    -0.382
    (0.140)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.359    -0.328    -0.292    -0.270    -0.010     0.049     0.084
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.134     0.220     0.235     0.361
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.086    -1.052    -1.016    -0.975    -0.942    -0.935    -0.919
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.910    -0.903    -0.888    -0.875    -0.863    -0.858    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.848    -0.847    -0.827    -0.822    -0.822    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.786    -0.779    -0.766    -0.751    -0.736    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.721    -0.718    -0.710    -0.709    -0.709    -0.708    -0.702
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.701    -0.689    -0.676    -0.676    -0.664    -0.659    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.649    -0.642    -0.627    -0.611    -0.605    -0.604    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.577    -0.569    -0.545    -0.535    -0.525    -0.506    -0.454
    (1.000)   (1.000)   (1.071)   (0.652)   (0.023)   (0.000)   (0.000)  
    -0.390    -0.316    -0.216    -0.098    -0.051     0.121     0.151
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.183     0.217     0.273     0.346     0.372     0.442     0.491
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.014    -0.989    -0.966    -0.945    -0.926    -0.916    -0.907
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.889    -0.883    -0.872    -0.864    -0.861    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.837    -0.833    -0.825    -0.818    -0.813    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.800    -0.795    -0.780    -0.769    -0.747    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.734    -0.730    -0.712    -0.709    -0.691    -0.691    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.675    -0.663    -0.659    -0.644    -0.638    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.614    -0.607    -0.604    -0.591    -0.584    -0.578
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.567    -0.543    -0.540    -0.532    -0.491    -0.431    -0.378
    (1.000)   (1.083)   (1.033)   (0.342)   (0.000)   (0.000)   (0.000)  
    -0.282    -0.220    -0.065    -0.050    -0.007     0.001     0.117
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.149     0.207     0.256     0.342     0.357     0.424
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.964    -0.963    -0.953    -0.947    -0.938    -0.929    -0.916
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.913    -0.892    -0.888    -0.879    -0.875    -0.857    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.835    -0.828    -0.825    -0.810    -0.795    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.783    -0.778    -0.764    -0.760    -0.751    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.743    -0.742    -0.716    -0.716    -0.695    -0.691    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.660    -0.658    -0.626    -0.596    -0.589    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.566    -0.565    -0.557    -0.542    -0.537    -0.500
    (1.000)   (1.000)   (1.000)   (1.000)   (1.079)   (0.843)   (0.000)  
    -0.492    -0.457    -0.450    -0.428    -0.338    -0.321    -0.298
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.286    -0.260    -0.159    -0.048    -0.020    -0.009     0.077
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.187     0.213
    (0.000)   (0.000)   (
 k-point:  8
    -0.987    -0.957    -0.942    -0.925    -0.924    -0.922    -0.909
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.902    -0.899    -0.894    -0.894    -0.881    -0.880    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.859    -0.857    -0.836    -0.832    -0.813    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.791    -0.772    -0.771    -0.771    -0.745    -0.715
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.688    -0.666    -0.664    -0.654    -0.642    -0.642
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.636    -0.630    -0.629    -0.627    -0.625    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.607    -0.593    -0.592    -0.590    -0.579    -0.567
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.537    -0.534    -0.504    -0.472    -0.417    -0.346    -0.290
    (0.861)   (0.475)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.214    -0.134    -0.059    -0.036     0.054     0.141     0.194
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.288     0.306     0.359     0.382
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.980    -0.968    -0.957    -0.951    -0.937    -0.934    -0.931
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.929    -0.911    -0.910    -0.910    -0.905    -0.889    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.887    -0.884    -0.838    -0.835    -0.820    -0.819    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.761    -0.756    -0.725    -0.722    -0.714    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.683    -0.660    -0.660    -0.639    -0.639    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.607    -0.607    -0.593    -0.577    -0.575    -0.575
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.557    -0.555    -0.549    -0.544    -0.529    -0.523
    (1.000)   (1.000)   (1.001)   (1.027)   (1.080)   (0.133)   (0.010)  
    -0.500    -0.463    -0.414    -0.344    -0.273    -0.256    -0.219
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.205    -0.162    -0.093    -0.018     0.050     0.078     0.136
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.265
    (0.000)   (
 k-point: 10
    -1.002    -0.998    -0.974    -0.974    -0.964    -0.960    -0.949
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.947    -0.940    -0.935    -0.926    -0.925    -0.912    -0.911
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.881    -0.878    -0.848    -0.847    -0.839    -0.835    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.739    -0.729    -0.679    -0.673    -0.659    -0.659
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.626    -0.624    -0.622    -0.615    -0.597    -0.590    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.559    -0.549    -0.549    -0.548    -0.546    -0.543
    (1.000)   (1.000)   (1.025)   (1.028)   (1.035)   (1.065)   (1.082)  
    -0.537    -0.536    -0.531    -0.525    -0.521    -0.487    -0.479
    (0.846)   (0.769)   (0.256)   (0.025)   (0.003)   (0.000)   (0.000)  
    -0.422    -0.342    -0.223    -0.174    -0.078    -0.027     0.053
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.102     0.167     0.189     0.222     0.243     0.272     0.284
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   845.0033    0.0055
  MAX AND MIN COMPLEX COMPONENT     0.32E-12 -0.36E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1102
 LARGEST POTENTIAL DIFFERENCE:  2.18344    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  2 :
           ---------------------

           BAND ENERGY          =     -10.1611286346   -1.50250549
           HXC  CORRECTION      =    6642.3439109628  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     462.5829468576    6.90244411
           IONIC    ENERGY      =   -6572.0989524331  238.91735670
           NONLOCAL ENERGY      =    -542.9890340219  -10.29102563
           HARTREE  ENERGY      =    3440.6173195342  ************
           EXCHANGE CORRELATION =     -94.6776013002   -0.54290206
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0016042156   -0.00122580
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -567.5842545986  -24.68159017
           TOTAL ENERGY         =    -567.5850567065  -24.68220307
  time for potential mixing  115.879661798477173
 130  SCFLOOP # H*Psi  AFTER ITERATION 2
 119.494374752044678  SCFLOOP TIME  BEFORE ITERATION 3

  MAX AND MIN OF POTENTIAL     3.8306   -1.0901
  MAX AND MIN COMPLEX COMPONENT     0.43E-15 -0.43E-15

 after   3 iter., residual error = 0.261558E-02
 after   3 iter., residual error = 0.103708E-01
 after   3 iter., residual error = 0.110617E-01
 after   3 iter., residual error = 0.117765E-01
 after   3 iter., residual error = 0.301125E-02
 after   3 iter., residual error = 0.643816E-02
 after   3 iter., residual error = 0.119489E-01
 after   3 iter., residual error = 0.450034E-02
 after   3 iter., residual error = 0.115192E-01
 after   3 iter., residual error = 0.153147E-01

 The Fermi level (includes vxc(0)) is   -0.54263323 Ry

 vxc0(1)=   -0.64097493 Ry
 k-point:  1
    -1.142    -1.116    -1.075    -1.026    -0.981    -0.973    -0.963
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.955    -0.941    -0.935    -0.916    -0.911    -0.910    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.845    -0.820    -0.802    -0.789    -0.773    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.760    -0.760    -0.744    -0.740    -0.738    -0.732
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.713    -0.711    -0.691    -0.680    -0.679    -0.672    -0.672
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.654    -0.647    -0.646    -0.643    -0.639    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.619    -0.606    -0.602    -0.596    -0.592    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.570    -0.564    -0.550    -0.540    -0.535    -0.525
    (1.000)   (1.000)   (1.002)   (1.045)   (0.206)   (0.023)   (0.000)  
    -0.513    -0.441    -0.378    -0.253    -0.179     0.048     0.075
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.172     0.280     0.341     0.383     0.448     0.552     0.875
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.090    -1.067    -1.032    -0.991    -0.953    -0.943    -0.934
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.929    -0.908    -0.902    -0.892    -0.891    -0.882    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.821    -0.810    -0.806    -0.801    -0.773    -0.767
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.761    -0.759    -0.752    -0.750    -0.744    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.734    -0.728    -0.711    -0.704    -0.691    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.673    -0.669    -0.663    -0.662    -0.646    -0.644
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.637    -0.633    -0.619    -0.616    -0.615    -0.603    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.575    -0.563    -0.541    -0.540    -0.525    -0.505
    (1.000)   (1.000)   (1.003)   (0.262)   (0.167)   (0.000)   (0.000)  
    -0.441    -0.378    -0.250    -0.197    -0.099     0.096     0.135
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.154     0.238     0.305     0.343     0.410     0.543     0.550
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.005    -0.996    -0.983    -0.967    -0.950    -0.932    -0.915
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.901    -0.883    -0.882    -0.858    -0.853    -0.836    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.802    -0.790    -0.776    -0.771    -0.768    -0.766
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.760    -0.760    -0.759    -0.755    -0.753    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.745    -0.740    -0.737    -0.725    -0.723    -0.705
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.683    -0.680    -0.670    -0.665    -0.650    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.610    -0.606    -0.601    -0.597    -0.584    -0.568
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.556    -0.550    -0.546    -0.527    -0.507    -0.430
    (1.000)   (1.064)   (1.038)   (0.742)   (0.000)   (0.000)   (0.000)  
    -0.242    -0.205    -0.170    -0.078    -0.041     0.024     0.120
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.196     0.229     0.270     0.300     0.345     0.398
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.969    -0.969    -0.959    -0.959    -0.937    -0.935    -0.916
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.899    -0.869    -0.861    -0.834    -0.829    -0.816    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.808    -0.797    -0.793    -0.792    -0.783    -0.782    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.774    -0.768    -0.765    -0.762    -0.758    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.738    -0.718    -0.718    -0.712    -0.707    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.669    -0.669    -0.645    -0.625    -0.610    -0.606
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.594    -0.588    -0.583    -0.580    -0.564    -0.560    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.003)   (1.017)   (0.095)  
    -0.528    -0.504    -0.499    -0.484    -0.473    -0.446    -0.423
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.370    -0.319    -0.304    -0.302    -0.071    -0.024     0.092
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.109     0.197     0.222
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.043    -1.021    -0.988    -0.949    -0.915    -0.913    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.888    -0.879    -0.877    -0.864    -0.857    -0.853    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.841    -0.836    -0.836    -0.831    -0.827    -0.811    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.792    -0.773    -0.765    -0.758    -0.749    -0.739    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.723    -0.713    -0.713    -0.709    -0.699    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.686    -0.683    -0.682    -0.677    -0.670    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.636    -0.634    -0.631    -0.617    -0.611    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.578    -0.552    -0.551    -0.525    -0.509    -0.455
    (1.000)   (1.000)   (1.081)   (1.067)   (0.000)   (0.000)   (0.000)  
    -0.389    -0.308    -0.208    -0.115    -0.058     0.135     0.162
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.211     0.230     0.279     0.353     0.391     0.435     0.502
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -0.973    -0.960    -0.941    -0.924    -0.908    -0.894    -0.890
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.879    -0.879    -0.865    -0.858    -0.854    -0.852    -0.841
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.829    -0.822    -0.815    -0.807    -0.805    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.788    -0.785    -0.775    -0.765    -0.758    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.720    -0.714    -0.713    -0.707    -0.701    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.677    -0.675    -0.658    -0.648    -0.646    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.620    -0.616    -0.612    -0.594    -0.588    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.556    -0.546    -0.537    -0.498    -0.441    -0.379
    (1.000)   (1.057)   (0.747)   (0.059)   (0.000)   (0.000)   (0.000)  
    -0.285    -0.214    -0.088    -0.032    -0.006     0.008     0.109
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.151     0.219     0.249     0.291     0.352     0.410
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.933    -0.933    -0.930    -0.929    -0.921    -0.915    -0.905
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.884    -0.883    -0.865    -0.859    -0.846    -0.842
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.828    -0.821    -0.818    -0.794    -0.794    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.771    -0.769    -0.759    -0.756    -0.740    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.728    -0.722    -0.718    -0.712    -0.705    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.668    -0.655    -0.636    -0.616    -0.613    -0.603
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.577    -0.568    -0.564    -0.561    -0.552    -0.550    -0.525
    (1.000)   (1.000)   (1.002)   (1.009)   (1.078)   (1.020)   (0.000)  
    -0.501    -0.465    -0.451    -0.437    -0.364    -0.314    -0.295
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.268    -0.267    -0.192    -0.058    -0.052    -0.030     0.058
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.130
    (0.000)   (
 k-point:  8
    -0.953    -0.936    -0.915    -0.908    -0.905    -0.899    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.887    -0.877    -0.873    -0.873    -0.871    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.850    -0.845    -0.829    -0.824    -0.814    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.781    -0.780    -0.768    -0.756    -0.747    -0.707
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.674    -0.665    -0.664    -0.664    -0.663    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.637    -0.636    -0.630    -0.630    -0.627    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.614    -0.614    -0.610    -0.596    -0.577    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.534    -0.518    -0.474    -0.413    -0.346    -0.282
    (1.081)   (0.014)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.207    -0.123    -0.037    -0.026     0.066     0.157     0.217
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.298     0.316     0.385     0.397
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.951    -0.940    -0.939    -0.932    -0.921    -0.919    -0.919
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.903    -0.898    -0.898    -0.896    -0.876    -0.875
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.869    -0.844    -0.843    -0.831    -0.830    -0.785
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.758    -0.749    -0.720    -0.718    -0.697    -0.678
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.670    -0.662    -0.659    -0.646    -0.643    -0.638
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.637    -0.625    -0.618    -0.602    -0.601    -0.593    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.562    -0.561    -0.556    -0.544    -0.543    -0.538
    (1.002)   (1.006)   (1.010)   (1.055)   (0.517)   (0.396)   (0.084)  
    -0.533    -0.452    -0.410    -0.346    -0.274    -0.229    -0.215
    (0.009)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.190    -0.153    -0.087    -0.032     0.024     0.051     0.104
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.241
    (0.000)   (
 k-point: 10
    -0.974    -0.971    -0.961    -0.959    -0.941    -0.939    -0.938
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.935    -0.931    -0.926    -0.911    -0.907    -0.905    -0.900
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.872    -0.866    -0.866    -0.835    -0.830    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.736    -0.728    -0.679    -0.671    -0.649    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.631    -0.627    -0.620    -0.618    -0.603    -0.597    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.566    -0.564    -0.558    -0.556    -0.553    -0.546
    (1.000)   (1.001)   (1.002)   (1.034)   (1.058)   (1.082)   (0.757)  
    -0.545    -0.536    -0.535    -0.529    -0.526    -0.522    -0.517
    (0.593)   (0.044)   (0.031)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.401    -0.328    -0.229    -0.163    -0.076    -0.012     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.121     0.183     0.217     0.249     0.263     0.275     0.299
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   903.1810    0.0005
  MAX AND MIN COMPLEX COMPONENT     0.31E-12 -0.36E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       742
 LARGEST POTENTIAL DIFFERENCE: 0.417377    
 WITH KINETIC ENERGY:    0.045668



           ITERATION NUMBER  3 :
           ---------------------

           BAND ENERGY          =     -11.5927342905   -1.43160566
           HXC  CORRECTION      =    6445.2069154432  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     471.8635785341    9.28063168
           IONIC    ENERGY      =   -6373.0120087858  199.08694365
           NONLOCAL ENERGY      =    -555.6512194820  -12.66218546
           HARTREE  ENERGY      =    3241.5997357168  ************
           EXCHANGE CORRELATION =     -95.5263564203   -0.84875512
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0006816780    0.00092254
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -571.7447424035   -4.16048780
           TOTAL ENERGY         =    -571.7450832425   -4.16002654
  time for potential mixing  147.937379360198975
 170  SCFLOOP # H*Psi  AFTER ITERATION 3
 151.552095174789429  SCFLOOP TIME  BEFORE ITERATION 4

  MAX AND MIN OF POTENTIAL     3.8248   -1.0889
  MAX AND MIN COMPLEX COMPONENT     0.43E-15 -0.48E-15

 after   6 iter., residual error = 0.255789E-03
 after   4 iter., residual error = 0.138421E-02
 after   5 iter., residual error = 0.112831E-02
 after   4 iter., residual error = 0.276215E-02
 after   3 iter., residual error = 0.351639E-03
 after   3 iter., residual error = 0.909372E-03
 after   4 iter., residual error = 0.243842E-02
 after   3 iter., residual error = 0.471466E-03
 after   4 iter., residual error = 0.116172E-02
 after   4 iter., residual error = 0.239462E-02

 The Fermi level (includes vxc(0)) is   -0.54225752 Ry

 vxc0(1)=   -0.63150276 Ry
 k-point:  1
    -1.133    -1.106    -1.065    -1.017    -0.971    -0.964    -0.954
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.947    -0.932    -0.926    -0.907    -0.900    -0.900    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.836    -0.811    -0.792    -0.780    -0.765    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.756    -0.752    -0.751    -0.736    -0.732    -0.730    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.704    -0.702    -0.682    -0.671    -0.670    -0.662    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.646    -0.639    -0.637    -0.635    -0.631    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.610    -0.597    -0.594    -0.588    -0.584    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.567    -0.565    -0.561    -0.558    -0.553    -0.541    -0.527
    (1.000)   (1.001)   (1.010)   (1.028)   (1.081)   (0.314)   (0.000)  
    -0.518    -0.467    -0.385    -0.311    -0.285     0.053     0.076
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.176     0.277     0.325     0.392     0.452     0.531     0.882
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.081    -1.058    -1.022    -0.981    -0.943    -0.934    -0.926
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.921    -0.899    -0.893    -0.882    -0.881    -0.873    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.829    -0.812    -0.801    -0.797    -0.794    -0.764    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.752    -0.750    -0.743    -0.741    -0.737    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.725    -0.720    -0.702    -0.696    -0.682    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.664    -0.661    -0.654    -0.654    -0.637    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.626    -0.610    -0.609    -0.607    -0.594    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.565    -0.555    -0.547    -0.537    -0.526    -0.517
    (1.000)   (1.001)   (1.062)   (0.860)   (0.075)   (0.000)   (0.000)  
    -0.455    -0.372    -0.277    -0.200    -0.147     0.101     0.129
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.160     0.230     0.297     0.325     0.385     0.522     0.532
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -0.996    -0.987    -0.973    -0.958    -0.941    -0.923    -0.906
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.873    -0.872    -0.850    -0.844    -0.827    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.793    -0.781    -0.767    -0.763    -0.760    -0.757
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.752    -0.751    -0.750    -0.747    -0.745    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.737    -0.731    -0.728    -0.716    -0.714    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.673    -0.670    -0.661    -0.657    -0.641    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.601    -0.596    -0.593    -0.589    -0.577    -0.570
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.561    -0.558    -0.556    -0.546    -0.543    -0.522    -0.462
    (1.008)   (1.025)   (1.050)   (0.790)   (0.463)   (0.000)   (0.000)  
    -0.374    -0.274    -0.179    -0.096    -0.044    -0.024     0.072
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.172     0.187     0.228     0.253     0.263     0.309
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.961    -0.961    -0.949    -0.949    -0.928    -0.926    -0.906
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.859    -0.852    -0.825    -0.820    -0.807    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.787    -0.784    -0.783    -0.774    -0.774    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.768    -0.766    -0.759    -0.757    -0.752    -0.750    -0.740
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.729    -0.709    -0.709    -0.703    -0.699    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.660    -0.660    -0.636    -0.617    -0.601    -0.600
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.589    -0.581    -0.573    -0.571    -0.555    -0.554    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.062)   (1.073)   (0.902)  
    -0.546    -0.501    -0.497    -0.477    -0.473    -0.463    -0.427
    (0.766)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.366    -0.319    -0.300    -0.295    -0.087    -0.079     0.081
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.095     0.170     0.204
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.034    -1.011    -0.978    -0.939    -0.906    -0.903    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.870    -0.867    -0.855    -0.847    -0.844    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.826    -0.826    -0.823    -0.820    -0.802    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.783    -0.765    -0.757    -0.749    -0.740    -0.729    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.713    -0.705    -0.705    -0.700    -0.691    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.679    -0.673    -0.672    -0.668    -0.661    -0.639
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.626    -0.624    -0.624    -0.608    -0.601    -0.601
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.569    -0.543    -0.543    -0.518    -0.500    -0.447
    (1.000)   (1.000)   (0.507)   (0.433)   (0.000)   (0.000)   (0.000)  
    -0.381    -0.300    -0.205    -0.117    -0.060     0.143     0.168
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.220     0.236     0.281     0.347     0.392     0.427     0.504
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -0.964    -0.950    -0.932    -0.914    -0.899    -0.885    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.869    -0.856    -0.850    -0.845    -0.843    -0.831
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.826    -0.820    -0.813    -0.806    -0.798    -0.796    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.779    -0.777    -0.766    -0.756    -0.748    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.714    -0.710    -0.705    -0.705    -0.698    -0.693    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.668    -0.666    -0.651    -0.638    -0.635    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.611    -0.606    -0.602    -0.585    -0.581    -0.576
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.548    -0.538    -0.531    -0.490    -0.436    -0.373
    (1.002)   (0.915)   (0.114)   (0.003)   (0.000)   (0.000)   (0.000)  
    -0.290    -0.208    -0.097    -0.027     0.000     0.016     0.100
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.129     0.225     0.227     0.279     0.344     0.396
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.924    -0.924    -0.920    -0.920    -0.912    -0.906    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.875    -0.874    -0.856    -0.850    -0.837    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.824    -0.819    -0.812    -0.810    -0.785    -0.784    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.763    -0.760    -0.750    -0.746    -0.732    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.720    -0.713    -0.709    -0.703    -0.696    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.659    -0.647    -0.627    -0.606    -0.603    -0.598
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.560    -0.556    -0.556    -0.546    -0.543    -0.542
    (1.000)   (1.014)   (1.048)   (1.052)   (0.816)   (0.520)   (0.368)  
    -0.538    -0.460    -0.454    -0.429    -0.389    -0.332    -0.297
    (0.094)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.262    -0.259    -0.227    -0.174    -0.059    -0.041     0.034
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.067
    (0.000)   (
 k-point:  8
    -0.945    -0.926    -0.907    -0.899    -0.896    -0.891    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.884    -0.877    -0.868    -0.864    -0.864    -0.864    -0.851
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.841    -0.837    -0.820    -0.815    -0.804    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.790    -0.771    -0.770    -0.759    -0.748    -0.738    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.666    -0.656    -0.653    -0.653    -0.653    -0.638
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.628    -0.628    -0.621    -0.621    -0.618    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.604    -0.604    -0.602    -0.587    -0.569    -0.566
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.543    -0.525    -0.516    -0.466    -0.404    -0.340    -0.274
    (0.521)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.199    -0.114    -0.029    -0.019     0.075     0.165     0.224
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.303     0.321     0.389     0.401
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.942    -0.932    -0.930    -0.923    -0.912    -0.910    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.905    -0.894    -0.889    -0.888    -0.888    -0.867    -0.867
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.861    -0.834    -0.833    -0.821    -0.820    -0.777
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.770    -0.749    -0.740    -0.711    -0.709    -0.689    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.664    -0.662    -0.652    -0.650    -0.637    -0.633    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.617    -0.609    -0.594    -0.591    -0.584    -0.565
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.556    -0.555    -0.552    -0.548    -0.540    -0.536    -0.535
    (1.055)   (1.071)   (1.083)   (0.944)   (0.204)   (0.042)   (0.037)  
    -0.528    -0.445    -0.401    -0.340    -0.275    -0.227    -0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.187    -0.148    -0.100    -0.091     0.002     0.021     0.104
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.201
    (0.000)   (
 k-point: 10
    -0.965    -0.962    -0.951    -0.950    -0.933    -0.930    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.926    -0.922    -0.916    -0.903    -0.899    -0.896    -0.891
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.863    -0.856    -0.856    -0.826    -0.821    -0.780
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.727    -0.719    -0.670    -0.663    -0.641    -0.640
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.622    -0.618    -0.611    -0.609    -0.594    -0.588    -0.575
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.559    -0.559    -0.555    -0.550    -0.545    -0.538
    (1.000)   (1.019)   (1.024)   (1.067)   (1.033)   (0.714)   (0.114)  
    -0.538    -0.529    -0.528    -0.522    -0.521    -0.519    -0.516
    (0.092)   (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.393    -0.318    -0.237    -0.155    -0.076    -0.004     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.130     0.191     0.225     0.252     0.260     0.273     0.307
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   899.7803    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.31E-12 -0.35E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       780
 LARGEST POTENTIAL DIFFERENCE: 0.731384    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  4 :
           ---------------------

           BAND ENERGY          =     -11.6796141154   -0.08687982
           HXC  CORRECTION      =    6417.7428199014  -27.46409554
           -------------------------------------------------------
           KINETIC  ENERGY      =     472.1324496652    0.26887113
           IONIC    ENERGY      =   -6345.5633178346   27.44869095
           NONLOCAL ENERGY      =    -555.9915658474   -0.34034637
           HARTREE  ENERGY      =    3214.9456350442  -26.65410067
           EXCHANGE CORRELATION =     -95.5550312115   -0.02867479
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0020371245   -0.00135545
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -571.0509798737    0.69376253
           TOTAL ENERGY         =    -571.0519984360    0.69308481
  time for potential mixing  187.423588633537292
 220  SCFLOOP # H*Psi  AFTER ITERATION 4
 191.038303613662720  SCFLOOP TIME  BEFORE ITERATION 5

  MAX AND MIN OF POTENTIAL     3.8762   -1.1025
  MAX AND MIN COMPLEX COMPONENT     0.47E-15 -0.50E-15

 after   3 iter., residual error = 0.812420E-03
 after   3 iter., residual error = 0.121533E-02
 after   3 iter., residual error = 0.138278E-02
 after   3 iter., residual error = 0.144494E-02
 after   3 iter., residual error = 0.112596E-02
 after   3 iter., residual error = 0.150009E-02
 after   3 iter., residual error = 0.248587E-02
 after   3 iter., residual error = 0.165407E-02
 after   3 iter., residual error = 0.176588E-02
 after   4 iter., residual error = 0.190524E-02

 The Fermi level (includes vxc(0)) is   -0.52861599 Ry

 vxc0(1)=   -0.62981413 Ry
 k-point:  1
    -1.110    -1.101    -1.053    -1.011    -0.972    -0.965    -0.953
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.951    -0.950    -0.934    -0.919    -0.906    -0.900    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.855    -0.830    -0.806    -0.789    -0.785    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.770    -0.735    -0.734    -0.729    -0.727    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.709    -0.698    -0.695    -0.690    -0.678    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.664    -0.653    -0.653    -0.652    -0.642    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.616    -0.609    -0.607    -0.603    -0.600    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.559    -0.556    -0.554    -0.544    -0.514    -0.511
    (1.000)   (1.000)   (1.000)   (1.000)   (1.030)   (0.000)   (0.000)  
    -0.484    -0.461    -0.382    -0.328    -0.282     0.049     0.069
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.170     0.278     0.333     0.415     0.452     0.529     0.913
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.059    -1.052    -1.010    -0.976    -0.945    -0.940    -0.933
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.915    -0.910    -0.895    -0.880    -0.863    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.837    -0.829    -0.810    -0.807    -0.805    -0.787    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.761    -0.760    -0.757    -0.749    -0.744    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.724    -0.717    -0.705    -0.704    -0.695    -0.694
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.679    -0.672    -0.671    -0.657    -0.656    -0.652
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.649    -0.632    -0.628    -0.616    -0.607    -0.596    -0.591
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.576    -0.565    -0.541    -0.529    -0.503    -0.489
    (1.000)   (1.000)   (1.000)   (1.075)   (0.466)   (0.000)   (0.000)  
    -0.452    -0.372    -0.282    -0.214    -0.140     0.097     0.120
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.178     0.223     0.309     0.319     0.373     0.520     0.539
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -0.985    -0.985    -0.960    -0.956    -0.936    -0.925    -0.917
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.909    -0.889    -0.869    -0.862    -0.850    -0.826    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.806    -0.799    -0.793    -0.782    -0.776    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.769    -0.764    -0.764    -0.746    -0.743    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.723    -0.721    -0.714    -0.713    -0.711    -0.706
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.705    -0.697    -0.689    -0.682    -0.668    -0.656    -0.643
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.639    -0.627    -0.612    -0.601    -0.589    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.557    -0.538    -0.518    -0.517    -0.497    -0.460
    (1.000)   (1.000)   (1.081)   (0.007)   (0.003)   (0.000)   (0.000)  
    -0.377    -0.279    -0.181    -0.088    -0.053    -0.050     0.062
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.127     0.179     0.226     0.248     0.264     0.294
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.964    -0.963    -0.959    -0.959    -0.914    -0.911    -0.898
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.875    -0.855    -0.843    -0.841    -0.821    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.809    -0.803    -0.801    -0.787    -0.784    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.765    -0.760    -0.759    -0.752    -0.736    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.724    -0.715    -0.708    -0.707    -0.703    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.671    -0.665    -0.664    -0.652    -0.645    -0.638    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.606    -0.600    -0.591    -0.577    -0.558    -0.554    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.913)  
    -0.527    -0.501    -0.501    -0.473    -0.471    -0.427    -0.426
    (0.264)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.369    -0.331    -0.305    -0.265    -0.128    -0.126     0.080
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.103     0.159     0.184
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.013    -1.007    -0.965    -0.934    -0.910    -0.908    -0.897
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.894    -0.869    -0.863    -0.863    -0.851    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.833    -0.813    -0.807    -0.805    -0.798    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.792    -0.785    -0.782    -0.775    -0.761    -0.761    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.732    -0.722    -0.717    -0.717    -0.711    -0.702
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.688    -0.679    -0.671    -0.670    -0.662    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.644    -0.643    -0.629    -0.621    -0.619    -0.611    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.567    -0.547    -0.545    -0.499    -0.485    -0.445
    (1.000)   (1.000)   (1.009)   (1.027)   (0.000)   (0.000)   (0.000)  
    -0.379    -0.299    -0.210    -0.133    -0.054     0.140     0.163
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.238     0.238     0.277     0.334     0.402     0.418     0.501
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -0.952    -0.951    -0.923    -0.917    -0.904    -0.893    -0.887
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.887    -0.878    -0.869    -0.859    -0.846    -0.839    -0.836
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.825    -0.812    -0.810    -0.798    -0.796    -0.794
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.779    -0.779    -0.775    -0.771    -0.754    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.728    -0.728    -0.722    -0.712    -0.711    -0.705
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.705    -0.676    -0.670    -0.667    -0.651    -0.650    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.613    -0.611    -0.610    -0.595    -0.581    -0.572
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.536    -0.533    -0.495    -0.493    -0.436    -0.372
    (1.000)   (1.033)   (0.833)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.293    -0.209    -0.108    -0.021    -0.006     0.005     0.093
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.112     0.211     0.226     0.267     0.333     0.381
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.936    -0.935    -0.930    -0.930    -0.898    -0.898    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.892    -0.877    -0.869    -0.867    -0.865    -0.838    -0.837
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.829    -0.828    -0.819    -0.813    -0.798    -0.795    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.768    -0.766    -0.762    -0.759    -0.744    -0.736
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.727    -0.711    -0.710    -0.702    -0.701    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.668    -0.667    -0.653    -0.646    -0.622    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.600    -0.587    -0.571    -0.561    -0.532    -0.525    -0.509
    (1.000)   (1.000)   (1.000)   (1.000)   (0.733)   (0.119)   (0.000)  
    -0.505    -0.467    -0.461    -0.415    -0.393    -0.332    -0.293
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.261    -0.241    -0.233    -0.214    -0.093    -0.073     0.037
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.062
    (0.000)   (
 k-point:  8
    -0.937    -0.934    -0.913    -0.913    -0.905    -0.905    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.887    -0.872    -0.857    -0.856    -0.852    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.844    -0.824    -0.817    -0.816    -0.805    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.787    -0.772    -0.750    -0.745    -0.730    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.707    -0.707    -0.703    -0.683    -0.681    -0.659
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.650    -0.645    -0.640    -0.624    -0.617    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.605    -0.602    -0.585    -0.581    -0.579    -0.554    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.011)  
    -0.536    -0.529    -0.487    -0.470    -0.407    -0.341    -0.272
    (1.021)   (0.465)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.197    -0.114    -0.020    -0.014     0.073     0.169     0.238
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.296     0.320     0.398     0.405
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.943    -0.943    -0.933    -0.933    -0.929    -0.929    -0.917
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.917    -0.891    -0.886    -0.877    -0.875    -0.868    -0.866
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.863    -0.834    -0.831    -0.827    -0.826    -0.784
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.756    -0.744    -0.720    -0.711    -0.711    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.684    -0.676    -0.675    -0.664    -0.663    -0.643
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.639    -0.630    -0.622    -0.605    -0.605    -0.589    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.566    -0.555    -0.538    -0.524    -0.507    -0.501
    (1.000)   (1.000)   (1.000)   (1.078)   (0.083)   (0.000)   (0.000)  
    -0.493    -0.433    -0.409    -0.342    -0.278    -0.213    -0.212
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.194    -0.146    -0.118    -0.092    -0.027     0.011     0.110
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.178
    (0.000)   (
 k-point: 10
    -0.971    -0.971    -0.958    -0.958    -0.940    -0.940    -0.940
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.940    -0.917    -0.914    -0.904    -0.904    -0.883    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.867    -0.863    -0.857    -0.825    -0.823    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.740    -0.731    -0.688    -0.675    -0.674    -0.672
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.649    -0.626    -0.622    -0.608    -0.605    -0.602
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.598    -0.589    -0.588    -0.576    -0.570    -0.549    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.004)   (1.021)  
    -0.535    -0.523    -0.514    -0.513    -0.511    -0.476    -0.468
    (0.972)   (0.061)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.381    -0.321    -0.238    -0.157    -0.077    -0.003     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.133     0.193     0.241     0.260     0.276     0.280     0.319
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   953.5417    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.32E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1138
 LARGEST POTENTIAL DIFFERENCE:  3.54975    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  5 :
           ---------------------

           BAND ENERGY          =     -12.6344816936   -0.95486758
           HXC  CORRECTION      =    6203.3250608112  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     475.2888515016    3.15640184
           IONIC    ENERGY      =   -6131.0527318215  214.51058601
           NONLOCAL ENERGY      =    -560.1956621850   -4.20409634
           HARTREE  ENERGY      =    3020.9863397687  ************
           EXCHANGE CORRELATION =     -95.9863891306   -0.43135792
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0006030018    0.00143412
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -551.9780244950   19.07295538
           TOTAL ENERGY         =    -551.9783259958   19.07367244
  time for potential mixing  220.087872624397278
 261  SCFLOOP # H*Psi  AFTER ITERATION 5
 223.702588915824890  SCFLOOP TIME  BEFORE ITERATION 6

  MAX AND MIN OF POTENTIAL     3.9961   -1.1776
  MAX AND MIN COMPLEX COMPONENT     0.51E-15 -0.51E-15

 after   3 iter., residual error = 0.153072E-02
 after   3 iter., residual error = 0.216408E-02
 after   3 iter., residual error = 0.253232E-02
 after   3 iter., residual error = 0.248108E-02
 after   3 iter., residual error = 0.218348E-02
 after   3 iter., residual error = 0.291163E-02
 after   3 iter., residual error = 0.416095E-02
 after   3 iter., residual error = 0.358309E-02
 after   3 iter., residual error = 0.371801E-02
 after   6 iter., residual error = 0.717951E-02

 The Fermi level (includes vxc(0)) is   -0.47438743 Ry

 vxc0(1)=   -0.62817479 Ry
 k-point:  1
    -1.119    -1.118    -1.034    -1.029    -1.028    -1.028    -1.025
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.006    -0.956    -0.939    -0.939    -0.921    -0.877    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.856    -0.855    -0.846    -0.844    -0.839    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.795    -0.795    -0.787    -0.767    -0.749    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.741    -0.714    -0.707    -0.706    -0.696    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.660    -0.639    -0.638    -0.635    -0.626    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.588    -0.586    -0.569    -0.561    -0.552    -0.535
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.520    -0.509    -0.509    -0.490    -0.484    -0.451    -0.451
    (1.000)   (1.000)   (1.000)   (1.032)   (1.079)   (0.000)   (0.000)  
    -0.414    -0.403    -0.382    -0.338    -0.249     0.044     0.062
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.162     0.272     0.347     0.439     0.460     0.533     0.945
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.073    -1.072    -1.018    -1.018    -0.989    -0.981    -0.981
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.974    -0.932    -0.910    -0.902    -0.892    -0.879    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.857    -0.854    -0.853    -0.842    -0.836    -0.822    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.808    -0.803    -0.764    -0.760    -0.755    -0.750
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.735    -0.735    -0.733    -0.728    -0.709    -0.707    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.666    -0.660    -0.657    -0.627    -0.624    -0.618
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.603    -0.588    -0.580    -0.575    -0.562    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.542    -0.511    -0.503    -0.488    -0.484    -0.434    -0.430
    (1.000)   (1.000)   (1.000)   (1.054)   (1.083)   (0.000)   (0.000)  
    -0.400    -0.359    -0.288    -0.218    -0.107     0.093     0.112
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.196     0.216     0.311     0.335     0.357     0.506     0.544
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.024    -1.024    -1.010    -1.010    -0.954    -0.954    -0.928
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.927    -0.891    -0.881    -0.880    -0.878    -0.874    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.854    -0.845    -0.845    -0.836    -0.806    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.781    -0.780    -0.768    -0.767    -0.756    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.726    -0.717    -0.703    -0.701    -0.699    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.660    -0.659    -0.652    -0.644    -0.639    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.630    -0.606    -0.592    -0.586    -0.557    -0.555    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.536    -0.515    -0.476    -0.457    -0.454    -0.418    -0.416
    (1.000)   (1.000)   (0.518)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.361    -0.274    -0.179    -0.099    -0.084    -0.045     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.174     0.231     0.251     0.282     0.292
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.016    -1.016    -1.012    -1.012    -0.940    -0.939    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.901    -0.892    -0.892    -0.888    -0.887    -0.865    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.852    -0.828    -0.826    -0.818    -0.808    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.765    -0.764    -0.757    -0.754    -0.738    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.709    -0.705    -0.693    -0.676    -0.674    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.663    -0.647    -0.640    -0.634    -0.630    -0.615    -0.609
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.586    -0.575    -0.572    -0.551    -0.543    -0.539    -0.490
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.030)  
    -0.488    -0.469    -0.469    -0.422    -0.421    -0.402    -0.377
    (1.056)   (0.083)   (0.072)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.350    -0.337    -0.279    -0.202    -0.182    -0.178     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.108     0.168     0.177
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.030    -1.030    -0.979    -0.979    -0.969    -0.968    -0.947
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.937    -0.896    -0.896    -0.894    -0.892    -0.892    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.865    -0.856    -0.852    -0.839    -0.832    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.802    -0.801    -0.784    -0.763    -0.763    -0.763    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.752    -0.743    -0.740    -0.734    -0.703    -0.696    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.669    -0.668    -0.666    -0.652    -0.643    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.590    -0.588    -0.586    -0.582    -0.550    -0.544
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.530    -0.517    -0.501    -0.490    -0.461    -0.417    -0.406
    (1.000)   (1.000)   (1.000)   (1.035)   (0.001)   (0.000)   (0.000)  
    -0.355    -0.287    -0.212    -0.136    -0.025     0.136     0.157
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.239     0.258     0.276     0.323     0.381     0.446     0.497
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -0.994    -0.994    -0.974    -0.974    -0.945    -0.945    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.929    -0.900    -0.899    -0.878    -0.876    -0.871    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.856    -0.850    -0.842    -0.834    -0.815    -0.811    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.781    -0.780    -0.774    -0.771    -0.760    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.726    -0.721    -0.717    -0.703    -0.700    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.671    -0.668    -0.655    -0.640    -0.615    -0.612
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.602    -0.579    -0.572    -0.538    -0.536    -0.533
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.518    -0.474    -0.468    -0.462    -0.415    -0.411    -0.350
    (1.000)   (0.359)   (0.038)   (0.002)   (0.000)   (0.000)   (0.000)  
    -0.278    -0.199    -0.110    -0.034    -0.013    -0.006     0.102
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.109     0.218     0.242     0.261     0.327
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.995    -0.995    -0.986    -0.986    -0.945    -0.945    -0.935
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.935    -0.899    -0.899    -0.891    -0.891    -0.853    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.839    -0.823    -0.820    -0.814    -0.813    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.772    -0.771    -0.769    -0.765    -0.750    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.714    -0.706    -0.703    -0.697    -0.685    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.644    -0.640    -0.624    -0.624    -0.605    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.565    -0.536    -0.533    -0.497    -0.483    -0.469
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.059)   (0.064)  
    -0.461    -0.430    -0.428    -0.380    -0.361    -0.316    -0.302
    (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.281    -0.251    -0.198    -0.153    -0.136    -0.114     0.049
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.082
    (0.000)   (
 k-point:  8
    -0.990    -0.990    -0.969    -0.969    -0.966    -0.966    -0.959
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.959    -0.883    -0.881    -0.867    -0.866    -0.862    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.842    -0.832    -0.825    -0.806    -0.798    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.784    -0.778    -0.764    -0.756    -0.735    -0.732
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.728    -0.723    -0.722    -0.715    -0.693    -0.689
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.650    -0.640    -0.621    -0.620    -0.618    -0.618    -0.600
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.558    -0.548    -0.539    -0.538    -0.519    -0.501    -0.488
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.053)  
    -0.473    -0.468    -0.450    -0.409    -0.393    -0.327    -0.257
    (0.315)   (0.056)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.184    -0.105    -0.017     0.004     0.075     0.177     0.250
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.287     0.331     0.389     0.413
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.005    -1.005    -0.985    -0.985    -0.984    -0.984    -0.980
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.980    -0.890    -0.889    -0.882    -0.882    -0.855    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.833    -0.817    -0.816    -0.810    -0.809    -0.780
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.775    -0.772    -0.769    -0.764    -0.763    -0.739    -0.734
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.734    -0.731    -0.695    -0.684    -0.671    -0.667    -0.632
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.626    -0.606    -0.583    -0.570    -0.562    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.538    -0.520    -0.491    -0.478    -0.467    -0.462    -0.423
    (1.000)   (1.000)   (1.019)   (0.722)   (0.027)   (0.002)   (0.000)  
    -0.421    -0.419    -0.396    -0.327    -0.273    -0.225    -0.218
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.200    -0.138    -0.094    -0.069    -0.047     0.001     0.126
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.166
    (0.000)   (
 k-point: 10
    -1.031    -1.031    -1.012    -1.012    -0.996    -0.996    -0.996
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.996    -0.917    -0.917    -0.875    -0.874    -0.872    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.860    -0.806    -0.801    -0.801    -0.794    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.773    -0.771    -0.737    -0.732    -0.729    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.693    -0.671    -0.664    -0.647    -0.637    -0.602
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.579    -0.578    -0.531    -0.522    -0.518    -0.516
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.489    -0.464    -0.460    -0.441    -0.433    -0.392    -0.381
    (1.042)   (0.006)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.377    -0.329    -0.236    -0.156    -0.074     0.000     0.070
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.135     0.186     0.228     0.233     0.286     0.310     0.348
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  

  MAX AND MIN OF CHARGE DENSITY   994.9848    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1472
 LARGEST POTENTIAL DIFFERENCE:  5.95091    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  6 :
           ---------------------

           BAND ENERGY          =     -13.2499499543   -0.61546826
           HXC  CORRECTION      =    6019.2060393530  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     471.3729660511   -3.91588545
           IONIC    ENERGY      =   -5949.0333162660  182.01941556
           NONLOCAL ENERGY      =    -554.7956390923    5.40002309
           HARTREE  ENERGY      =    2871.7434990149  ************
           EXCHANGE CORRELATION =     -95.8366794680    0.14970966
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0006591425    0.00126214
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -517.5669713166   34.41105318
           TOTAL ENERGY         =    -517.5666417454   34.41168425
  time for potential mixing  254.004395484924316
 304  SCFLOOP # H*Psi  AFTER ITERATION 6
 257.619110345840454  SCFLOOP TIME  BEFORE ITERATION 7

  MAX AND MIN OF POTENTIAL     3.9447   -1.1271
  MAX AND MIN COMPLEX COMPONENT     0.73E-15 -0.89E-15

 after   3 iter., residual error = 0.834746E-02
 after   3 iter., residual error = 0.105555E-01
 after   3 iter., residual error = 0.109459E-01
 after   3 iter., residual error = 0.133483E-01
 after   3 iter., residual error = 0.103753E-01
 after   3 iter., residual error = 0.124905E-01
 after   3 iter., residual error = 0.156973E-01
 after   3 iter., residual error = 0.159790E-01
 after   3 iter., residual error = 0.190597E-01
 after   4 iter., residual error = 0.114133E-01

 The Fermi level (includes vxc(0)) is   -0.52077202 Ry

 vxc0(1)=   -0.63158520 Ry
 k-point:  1
    -1.154    -1.114    -1.058    -1.028    -1.011    -1.010    -1.005
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.989    -0.959    -0.956    -0.956    -0.925    -0.897    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.856    -0.844    -0.843    -0.840    -0.830    -0.826    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.820    -0.806    -0.786    -0.786    -0.760    -0.751    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.746    -0.737    -0.724    -0.717    -0.711    -0.710    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.695    -0.685    -0.680    -0.670    -0.657    -0.655
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.637    -0.625    -0.615    -0.610    -0.593    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.557    -0.509    -0.507    -0.490    -0.490    -0.489
    (1.000)   (1.000)   (0.003)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.467    -0.466    -0.409    -0.293    -0.278     0.049     0.073
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.173     0.245     0.307     0.378     0.449     0.497     0.857
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.103    -1.069    -1.023    -1.001    -0.989    -0.987    -0.971
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.953    -0.938    -0.935    -0.917    -0.890    -0.882    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.859    -0.846    -0.835    -0.831    -0.824    -0.824    -0.821
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.810    -0.800    -0.791    -0.776    -0.771    -0.766
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.749    -0.743    -0.731    -0.728    -0.726    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.705    -0.701    -0.693    -0.672    -0.671    -0.666    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.635    -0.631    -0.611    -0.608    -0.605    -0.598
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.579    -0.547    -0.529    -0.504    -0.495    -0.484    -0.481
    (1.000)   (1.000)   (1.052)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.465    -0.392    -0.298    -0.187    -0.155     0.096     0.119
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.141     0.216     0.234     0.301     0.361     0.451     0.493
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.029    -1.023    -1.009    -0.992    -0.976    -0.968    -0.931
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.925    -0.911    -0.901    -0.881    -0.876    -0.854    -0.841
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.836    -0.835    -0.833    -0.826    -0.819    -0.816
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.807    -0.804    -0.786    -0.785    -0.777    -0.768
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.754    -0.744    -0.728    -0.726    -0.713    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.681    -0.673    -0.663    -0.660    -0.653    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.638    -0.623    -0.622    -0.609    -0.585    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.550    -0.529    -0.521    -0.515    -0.485    -0.482    -0.470
    (1.000)   (1.056)   (0.393)   (0.064)   (0.000)   (0.000)   (0.000)  
    -0.391    -0.291    -0.187    -0.126    -0.036    -0.017     0.025
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.098     0.143     0.179     0.208     0.229     0.272
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.021    -1.021    -0.997    -0.997    -0.957    -0.953    -0.914
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.911    -0.893    -0.890    -0.866    -0.865    -0.864    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.851    -0.840    -0.839    -0.825    -0.820    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.811    -0.791    -0.785    -0.774    -0.774    -0.755    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.732    -0.713    -0.709    -0.697    -0.690    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.665    -0.662    -0.650    -0.648    -0.638    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.600    -0.600    -0.579    -0.578    -0.557    -0.552    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.532    -0.501    -0.491    -0.490    -0.451    -0.423    -0.410
    (1.078)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.386    -0.366    -0.283    -0.281    -0.054    -0.051     0.028
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.058     0.134     0.186
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.058    -1.025    -0.981    -0.972    -0.949    -0.944    -0.943
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.935    -0.916    -0.909    -0.907    -0.902    -0.900    -0.874
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.873    -0.859    -0.846    -0.832    -0.816    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.789    -0.785    -0.782    -0.781    -0.780    -0.779
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.762    -0.750    -0.739    -0.730    -0.728    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.711    -0.694    -0.668    -0.664    -0.652    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.635    -0.628    -0.618    -0.605    -0.600    -0.584
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.543    -0.543    -0.538    -0.502    -0.502    -0.500    -0.459
    (1.001)   (1.001)   (1.014)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.398    -0.318    -0.222    -0.112    -0.071     0.138     0.160
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.200     0.223     0.268     0.312     0.349     0.406     0.490
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.000    -0.985    -0.970    -0.957    -0.949    -0.940    -0.928
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.927    -0.918    -0.906    -0.892    -0.883    -0.883    -0.869
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.862    -0.847    -0.844    -0.839    -0.824    -0.810
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.797    -0.790    -0.778    -0.775    -0.761    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.754    -0.753    -0.742    -0.731    -0.721    -0.700    -0.700
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.682    -0.679    -0.674    -0.656    -0.643    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.615    -0.614    -0.597    -0.580    -0.576    -0.554
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.539    -0.535    -0.516    -0.502    -0.488    -0.448    -0.387
    (1.011)   (1.041)   (0.104)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.311    -0.221    -0.118    -0.062     0.000     0.020     0.070
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.079     0.197     0.216     0.258     0.309
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.990    -0.988    -0.978    -0.976    -0.958    -0.955    -0.937
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.936    -0.913    -0.911    -0.889    -0.883    -0.877    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.840    -0.840    -0.836    -0.826    -0.813    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.793    -0.793    -0.767    -0.766    -0.762    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.747    -0.744    -0.725    -0.718    -0.709    -0.698    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.649    -0.649    -0.644    -0.643    -0.615    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.589    -0.560    -0.558    -0.538    -0.537    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.019)   (1.022)   (0.901)  
    -0.516    -0.506    -0.472    -0.425    -0.382    -0.344    -0.321
    (0.090)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.300    -0.292    -0.208    -0.207    -0.043    -0.025     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.024
    (0.000)   (
 k-point:  8
    -0.994    -0.975    -0.968    -0.963    -0.962    -0.949    -0.948
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.942    -0.920    -0.917    -0.912    -0.906    -0.897    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.850    -0.845    -0.838    -0.828    -0.823    -0.816
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.762    -0.759    -0.747    -0.742    -0.742    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.718    -0.718    -0.710    -0.708    -0.699    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.680    -0.678    -0.646    -0.640    -0.611    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.601    -0.597    -0.584    -0.556    -0.556    -0.536    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.034)   (1.070)  
    -0.529    -0.502    -0.501    -0.479    -0.419    -0.355    -0.285
    (1.046)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.208    -0.122    -0.049    -0.026     0.078     0.163     0.197
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.286     0.309     0.364     0.395
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.002    -0.997    -0.990    -0.987    -0.972    -0.969    -0.969
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.966    -0.936    -0.934    -0.932    -0.930    -0.883    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.867    -0.836    -0.832    -0.797    -0.794    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.772    -0.763    -0.757    -0.744    -0.739    -0.729    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.715    -0.711    -0.705    -0.684    -0.667    -0.650
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.647    -0.642    -0.636    -0.615    -0.613    -0.589    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.555    -0.540    -0.540    -0.526    -0.526    -0.496
    (1.000)   (1.000)   (1.006)   (1.007)   (0.935)   (0.931)   (0.000)  
    -0.481    -0.463    -0.409    -0.343    -0.280    -0.269    -0.219
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.204    -0.159    -0.114    -0.089    -0.004     0.026     0.100
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.139
    (0.000)   (
 k-point: 10
    -1.027    -1.026    -1.008    -1.007    -1.001    -0.997    -0.983
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.981    -0.966    -0.963    -0.935    -0.934    -0.896    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.887    -0.883    -0.836    -0.831    -0.787    -0.781    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.736    -0.731    -0.722    -0.722    -0.690    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.674    -0.658    -0.657    -0.656    -0.630    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.621    -0.581    -0.567    -0.566    -0.566    -0.561
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.519    -0.518    -0.498    -0.498    -0.416    -0.414
    (1.000)   (0.234)   (0.174)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.407    -0.323    -0.238    -0.158    -0.081    -0.008     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.132     0.176     0.182     0.228     0.245
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   941.2993    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1786
 LARGEST POTENTIAL DIFFERENCE:  6.44475    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  7 :
           ---------------------

           BAND ENERGY          =     -14.2467928806   -0.99684293
           HXC  CORRECTION      =    6993.9796720609  974.77363271
           -------------------------------------------------------
           KINETIC  ENERGY      =     481.7366418364   10.36367579
           IONIC    ENERGY      =   -6921.6142288045  ************
           NONLOCAL ENERGY      =    -568.3488779734  -13.55323888
           HARTREE  ENERGY      =    3838.5004044961  966.75690548
           EXCHANGE CORRELATION =     -96.7237424639   -0.88706300
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0004583461   -0.00111749
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -527.4681632098   -9.90119189
           TOTAL ENERGY         =    -527.4683923828   -9.90175064
  time for potential mixing  286.949073553085327
 345  SCFLOOP # H*Psi  AFTER ITERATION 7
 290.563790678977966  SCFLOOP TIME  BEFORE ITERATION 8

  MAX AND MIN OF POTENTIAL     3.7291   -1.1375
  MAX AND MIN COMPLEX COMPONENT     0.10E-14 -0.12E-14

 after   3 iter., residual error = 0.789709E-02
 after   3 iter., residual error = 0.910063E-02
 after   3 iter., residual error = 0.952655E-02
 after   3 iter., residual error = 0.893331E-02
 after   3 iter., residual error = 0.110097E-01
 after   3 iter., residual error = 0.123653E-01
 after   3 iter., residual error = 0.127521E-01
 after   3 iter., residual error = 0.163251E-01
 after   3 iter., residual error = 0.162242E-01
 after   3 iter., residual error = 0.232670E-01

 The Fermi level (includes vxc(0)) is   -0.56884288 Ry

 vxc0(1)=   -0.62707889 Ry
 k-point:  1
    -1.071    -1.066    -1.021    -1.002    -1.002    -1.002    -0.996
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.980    -0.953    -0.939    -0.932    -0.932    -0.910    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.892    -0.881    -0.856    -0.842    -0.838    -0.836    -0.836
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.826    -0.797    -0.792    -0.790    -0.776    -0.776    -0.771
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.761    -0.758    -0.749    -0.729    -0.728    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.721    -0.700    -0.695    -0.693    -0.688    -0.681    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.648    -0.648    -0.642    -0.641    -0.635    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.615    -0.595    -0.594    -0.588    -0.583    -0.553    -0.553
    (1.000)   (1.000)   (1.000)   (1.007)   (1.054)   (0.000)   (0.000)  
    -0.533    -0.489    -0.408    -0.340    -0.268     0.032     0.047
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.153     0.260     0.325     0.441     0.449     0.523     0.937
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.023    -1.020    -0.993    -0.991    -0.977    -0.955    -0.953
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.953    -0.934    -0.918    -0.895    -0.894    -0.890    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.868    -0.854    -0.846    -0.834    -0.834    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.809    -0.805    -0.799    -0.799    -0.783    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.766    -0.766    -0.744    -0.739    -0.733    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.730    -0.719    -0.714    -0.702    -0.696    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.672    -0.669    -0.650    -0.646    -0.639    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.613    -0.606    -0.582    -0.568    -0.546    -0.537
    (1.000)   (1.000)   (1.000)   (1.056)   (0.285)   (0.000)   (0.000)  
    -0.485    -0.400    -0.310    -0.227    -0.135     0.080     0.095
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.197     0.210     0.291     0.312     0.349     0.455     0.505
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -0.982    -0.982    -0.977    -0.977    -0.943    -0.942    -0.919
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.903    -0.900    -0.889    -0.870    -0.862    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.856    -0.853    -0.838    -0.838    -0.826    -0.825    -0.821
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.796    -0.794    -0.790    -0.789    -0.779    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.757    -0.756    -0.751    -0.747    -0.742    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.720    -0.717    -0.713    -0.703    -0.695    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.679    -0.661    -0.653    -0.638    -0.629    -0.613
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.602    -0.598    -0.578    -0.561    -0.559    -0.543    -0.489
    (1.000)   (1.000)   (1.077)   (0.019)   (0.009)   (0.000)   (0.000)  
    -0.401    -0.301    -0.199    -0.104    -0.062    -0.051     0.048
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.063     0.147     0.200     0.214     0.246     0.261
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.983    -0.983    -0.981    -0.981    -0.934    -0.930    -0.922
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.898    -0.883    -0.874    -0.866    -0.865    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.848    -0.838    -0.835    -0.825    -0.822    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.792    -0.789    -0.788    -0.783    -0.771    -0.767
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.760    -0.751    -0.745    -0.743    -0.734    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.709    -0.698    -0.687    -0.679    -0.675    -0.660
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.641    -0.627    -0.612    -0.589    -0.584    -0.570
    (1.000)   (1.000)   (1.000)   (1.000)   (1.004)   (1.033)   (0.500)  
    -0.564    -0.534    -0.532    -0.489    -0.486    -0.451    -0.433
    (0.084)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.375    -0.335    -0.305    -0.266    -0.199    -0.196     0.056
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.088     0.130     0.145
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -0.980    -0.978    -0.949    -0.949    -0.943    -0.941    -0.934
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.888    -0.885    -0.885    -0.882    -0.873    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.867    -0.854    -0.851    -0.850    -0.850    -0.849    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.832    -0.826    -0.817    -0.814    -0.812    -0.800    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.767    -0.765    -0.764    -0.750    -0.742    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.726    -0.716    -0.713    -0.709    -0.697    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.683    -0.677    -0.674    -0.662    -0.661    -0.644    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.611    -0.589    -0.589    -0.538    -0.534    -0.480
    (1.000)   (1.000)   (1.005)   (1.005)   (0.000)   (0.000)   (0.000)  
    -0.410    -0.325    -0.235    -0.147    -0.050     0.123     0.141
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.233     0.259     0.280     0.325     0.374     0.421     0.489
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -0.951    -0.951    -0.942    -0.942    -0.916    -0.915    -0.909
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.907    -0.897    -0.894    -0.879    -0.873    -0.868    -0.868
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.854    -0.849    -0.847    -0.845    -0.840    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.819    -0.809    -0.800    -0.798    -0.789    -0.784
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.771    -0.768    -0.755    -0.754    -0.751    -0.740
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.711    -0.703    -0.702    -0.698    -0.695    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.651    -0.649    -0.648    -0.636    -0.619    -0.613
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.580    -0.578    -0.543    -0.528    -0.467    -0.398
    (1.023)   (1.081)   (1.075)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.318    -0.227    -0.130    -0.037    -0.002     0.004     0.081
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.087     0.187     0.213     0.244     0.304
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.961    -0.961    -0.953    -0.953    -0.924    -0.924    -0.909
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.909    -0.905    -0.905    -0.888    -0.887    -0.876    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.861    -0.850    -0.849    -0.836    -0.834    -0.813
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.805    -0.804    -0.784    -0.783    -0.775    -0.774
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.756    -0.754    -0.753    -0.728    -0.727    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.710    -0.709    -0.694    -0.686    -0.667    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.633    -0.612    -0.599    -0.574    -0.567    -0.554
    (1.000)   (1.000)   (1.000)   (1.000)   (0.903)   (0.266)   (0.000)  
    -0.550    -0.490    -0.487    -0.431    -0.408    -0.355    -0.305
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.271    -0.264    -0.232    -0.211    -0.147    -0.131     0.027
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.053
    (0.000)   (
 k-point:  8
    -0.957    -0.957    -0.940    -0.940    -0.932    -0.932    -0.932
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.931    -0.894    -0.888    -0.882    -0.881    -0.879    -0.876
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.857    -0.848    -0.842    -0.842    -0.828    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.820    -0.818    -0.813    -0.809    -0.790    -0.788    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.783    -0.761    -0.739    -0.728    -0.716    -0.714    -0.707
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.684    -0.680    -0.674    -0.658    -0.658    -0.655
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.623    -0.619    -0.618    -0.616    -0.595    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.007)  
    -0.580    -0.563    -0.536    -0.499    -0.433    -0.364    -0.290
    (1.080)   (0.069)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.211    -0.124    -0.029    -0.001     0.068     0.169     0.241
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.280     0.307     0.380     0.398
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.977    -0.977    -0.956    -0.956    -0.954    -0.954    -0.949
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.948    -0.911    -0.909    -0.905    -0.903    -0.890    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.882    -0.880    -0.853    -0.850    -0.846    -0.840    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.824    -0.799    -0.799    -0.779    -0.770    -0.763    -0.760
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.725    -0.716    -0.716    -0.700    -0.688    -0.679
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.670    -0.668    -0.644    -0.642    -0.634    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.612    -0.606    -0.595    -0.580    -0.567    -0.551    -0.546
    (1.000)   (1.000)   (1.000)   (1.080)   (0.219)   (0.000)   (0.000)  
    -0.538    -0.440    -0.423    -0.354    -0.292    -0.224    -0.214
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.202    -0.154    -0.128    -0.092    -0.059    -0.016     0.112
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.126
    (0.000)   (
 k-point: 10
    -1.004    -1.004    -0.976    -0.976    -0.970    -0.970    -0.970
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.970    -0.940    -0.939    -0.914    -0.913    -0.910    -0.908
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.899    -0.898    -0.874    -0.869    -0.858    -0.855    -0.821
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.778    -0.767    -0.767    -0.761    -0.723    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.712    -0.696    -0.686    -0.683    -0.660    -0.651    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.643    -0.625    -0.619    -0.616    -0.612    -0.592    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.005)  
    -0.574    -0.569    -0.561    -0.553    -0.551    -0.521    -0.517
    (0.875)   (0.433)   (0.029)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.358    -0.322    -0.241    -0.164    -0.083    -0.004     0.070
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.151     0.204     0.244     0.283     0.284
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   995.6564    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.39E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1120
 LARGEST POTENTIAL DIFFERENCE:  3.72423    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  8 :
           ---------------------

           BAND ENERGY          =     -16.1970525893   -1.95025971
           HXC  CORRECTION      =    6186.0700913639  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     495.0104677467   13.27382591
           IONIC    ENERGY      =   -6110.8472689490  810.76695986
           NONLOCAL ENERGY      =    -586.4303427508  -18.08146478
           HARTREE  ENERGY      =    3008.4967355181  ************
           EXCHANGE CORRELATION =     -97.7826550273   -1.05891256
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0004538141    0.00000453
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -552.5714214968  -25.10325829
           TOTAL ENERGY         =    -552.5716484038  -25.10325602
  time for potential mixing  318.845113277435303
 385  SCFLOOP # H*Psi  AFTER ITERATION 8
 322.459829688072205  SCFLOOP TIME  BEFORE ITERATION 9

  MAX AND MIN OF POTENTIAL     3.8681   -1.1769
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.13E-14

 after   3 iter., residual error = 0.377809E-02
 after   3 iter., residual error = 0.455847E-02
 after   3 iter., residual error = 0.482174E-02
 after   3 iter., residual error = 0.546327E-02
 after   3 iter., residual error = 0.486816E-02
 after   3 iter., residual error = 0.605504E-02
 after   3 iter., residual error = 0.671704E-02
 after   3 iter., residual error = 0.746049E-02
 after   3 iter., residual error = 0.883305E-02
 after   4 iter., residual error = 0.120158E-01

 The Fermi level (includes vxc(0)) is   -0.52698586 Ry

 vxc0(1)=   -0.62252955 Ry
 k-point:  1
    -1.152    -1.078    -1.055    -1.049    -1.024    -0.985    -0.979
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.971    -0.924    -0.919    -0.915    -0.909    -0.904    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.855    -0.848    -0.848    -0.843    -0.838    -0.825    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.795    -0.794    -0.784    -0.765    -0.764    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.729    -0.720    -0.719    -0.711    -0.711    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.671    -0.664    -0.657    -0.641    -0.640    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.615    -0.608    -0.607    -0.607    -0.605    -0.603    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.548    -0.522    -0.519    -0.504    -0.504    -0.504
    (1.000)   (1.002)   (0.098)   (0.018)   (0.000)   (0.000)   (0.000)  
    -0.499    -0.474    -0.410    -0.294    -0.273     0.045     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.169     0.246     0.299     0.399     0.441     0.507     0.852
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.104    -1.051    -1.024    -1.014    -1.000    -0.956    -0.948
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.944    -0.919    -0.898    -0.896    -0.891    -0.885    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.854    -0.834    -0.823    -0.823    -0.820    -0.806
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.802    -0.792    -0.771    -0.770    -0.760    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.746    -0.742    -0.739    -0.719    -0.700    -0.698    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.689    -0.688    -0.688    -0.675    -0.661    -0.641    -0.639
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.625    -0.619    -0.615    -0.607    -0.596    -0.592
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.551    -0.534    -0.528    -0.520    -0.499    -0.496
    (1.000)   (1.000)   (1.001)   (0.452)   (0.038)   (0.000)   (0.000)  
    -0.468    -0.384    -0.304    -0.184    -0.148     0.091     0.110
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.159     0.217     0.249     0.305     0.354     0.451     0.497
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.054    -1.044    -1.000    -0.988    -0.961    -0.929    -0.925
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.923    -0.900    -0.887    -0.886    -0.874    -0.871    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.843    -0.822    -0.816    -0.808    -0.804    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.786    -0.786    -0.764    -0.756    -0.747    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.724    -0.718    -0.718    -0.709    -0.706    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.675    -0.664    -0.662    -0.657    -0.649    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.636    -0.617    -0.614    -0.601    -0.584    -0.562
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.548    -0.538    -0.534    -0.531    -0.506    -0.497    -0.468
    (1.003)   (1.080)   (1.010)   (0.827)   (0.000)   (0.000)   (0.000)  
    -0.387    -0.287    -0.185    -0.120    -0.034    -0.003     0.022
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.104     0.123     0.187     0.197     0.218     0.269
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.054    -1.054    -0.981    -0.975    -0.948    -0.931    -0.921
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.919    -0.904    -0.898    -0.878    -0.877    -0.853    -0.851
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.841    -0.834    -0.816    -0.812    -0.803    -0.798    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.766    -0.764    -0.757    -0.753    -0.729    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.716    -0.715    -0.711    -0.697    -0.693    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.668    -0.666    -0.647    -0.639    -0.630    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.584    -0.582    -0.571    -0.545    -0.539    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.011)   (1.073)   (1.082)  
    -0.531    -0.527    -0.507    -0.474    -0.440    -0.421    -0.414
    (0.840)   (0.447)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.363    -0.362    -0.259    -0.258    -0.084    -0.084     0.019
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.084     0.115     0.167
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.060    -1.012    -0.996    -0.991    -0.958    -0.953    -0.948
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.928    -0.919    -0.902    -0.880    -0.873    -0.873    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.847    -0.832    -0.830    -0.829    -0.813    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.779    -0.777    -0.770    -0.764    -0.763    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.738    -0.733    -0.728    -0.719    -0.705    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.675    -0.671    -0.671    -0.669    -0.665    -0.654
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.652    -0.630    -0.611    -0.611    -0.608    -0.607    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.565    -0.541    -0.509    -0.509    -0.507    -0.458
    (1.000)   (1.000)   (1.055)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.394    -0.309    -0.227    -0.109    -0.063     0.135     0.154
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.219     0.222     0.268     0.332     0.367     0.407     0.495
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.021    -1.012    -0.990    -0.982    -0.957    -0.935    -0.934
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.905    -0.902    -0.880    -0.879    -0.878    -0.868    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.839    -0.826    -0.825    -0.810    -0.803    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.783    -0.774    -0.773    -0.758    -0.756    -0.756    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.736    -0.725    -0.714    -0.709    -0.705    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.675    -0.664    -0.651    -0.649    -0.640    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.631    -0.628    -0.626    -0.595    -0.582    -0.577    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.545    -0.517    -0.513    -0.494    -0.444    -0.380
    (1.000)   (1.012)   (0.009)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.304    -0.214    -0.118    -0.067     0.001     0.051     0.077
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.193     0.215     0.249     0.299
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.031    -1.030    -0.992    -0.988    -0.962    -0.950    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.904    -0.894    -0.894    -0.883    -0.879    -0.864    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.828    -0.821    -0.816    -0.810    -0.796    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.770    -0.767    -0.753    -0.752    -0.743    -0.734
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.726    -0.708    -0.708    -0.696    -0.690    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.657    -0.657    -0.638    -0.637    -0.632    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.577    -0.574    -0.557    -0.554    -0.546    -0.539    -0.522
    (1.000)   (1.000)   (1.000)   (1.000)   (1.008)   (1.069)   (0.093)  
    -0.522    -0.517    -0.451    -0.406    -0.373    -0.336    -0.332
    (0.084)   (0.008)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.277    -0.260    -0.191    -0.189    -0.050    -0.040     0.001
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.018
    (0.000)   (
 k-point:  8
    -1.020    -1.014    -1.013    -1.007    -0.952    -0.941    -0.927
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.922    -0.901    -0.895    -0.873    -0.873    -0.857    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.830    -0.826    -0.806    -0.791    -0.787    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.785    -0.772    -0.765    -0.761    -0.741    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.722    -0.710    -0.709    -0.705    -0.686    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.655    -0.653    -0.641    -0.635    -0.629    -0.604    -0.604
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.582    -0.582    -0.561    -0.560    -0.557    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.534    -0.509    -0.509    -0.476    -0.412    -0.346    -0.276
    (0.993)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.199    -0.112    -0.033    -0.021     0.083     0.169     0.202
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.297     0.301     0.372     0.385
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.035    -1.034    -1.033    -1.031    -0.958    -0.955    -0.942
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.941    -0.899    -0.897    -0.890    -0.890    -0.858    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.832    -0.827    -0.816    -0.797    -0.797    -0.784
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.774    -0.772    -0.766    -0.756    -0.720    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.710    -0.706    -0.697    -0.696    -0.662    -0.661    -0.654
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.621    -0.616    -0.586    -0.586    -0.571    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.570    -0.551    -0.550    -0.518    -0.515    -0.505
    (1.000)   (1.000)   (1.000)   (1.001)   (0.011)   (0.003)   (0.000)  
    -0.500    -0.469    -0.386    -0.329    -0.272    -0.264    -0.209
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.167    -0.144    -0.099    -0.078    -0.009     0.029     0.102
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.112
    (0.000)   (
 k-point: 10
    -1.062    -1.061    -1.048    -1.047    -0.970    -0.970    -0.963
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.961    -0.918    -0.917    -0.906    -0.904    -0.864    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.854    -0.813    -0.810    -0.799    -0.799    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.768    -0.767    -0.736    -0.725    -0.705    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.680    -0.679    -0.661    -0.625    -0.623    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.579    -0.568    -0.566    -0.541    -0.541    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.044)   (1.052)   (1.060)  
    -0.540    -0.530    -0.529    -0.485    -0.479    -0.458    -0.457
    (1.067)   (0.660)   (0.624)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.396    -0.295    -0.223    -0.146    -0.070     0.004     0.079
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.134     0.177     0.207     0.243     0.281
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   972.5731    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1244
 LARGEST POTENTIAL DIFFERENCE:  4.41423    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER  9 :
           ---------------------

           BAND ENERGY          =     -14.4023346699    1.79471792
           HXC  CORRECTION      =    6806.4939057138  620.42381435
           -------------------------------------------------------
           KINETIC  ENERGY      =     485.7961095115   -9.21435824
           IONIC    ENERGY      =   -6732.5933009133  ************
           NONLOCAL ENERGY      =    -574.0990489819   12.33129377
           HARTREE  ENERGY      =    3631.1776117039  622.68087619
           EXCHANGE CORRELATION =     -96.8886486972    0.89400633
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0002953405    0.00074915
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -547.6252608342    4.94616066
           TOTAL ENERGY         =    -547.6251131639    4.94653524
  time for potential mixing  351.328130722045898
 426  SCFLOOP # H*Psi  AFTER ITERATION 9
 354.942852735519409  SCFLOOP TIME  BEFORE ITERATION 10

  MAX AND MIN OF POTENTIAL     4.0299   -1.2317
  MAX AND MIN COMPLEX COMPONENT     0.11E-14 -0.12E-14

 after   3 iter., residual error = 0.677590E-03
 after   3 iter., residual error = 0.118432E-02
 after   3 iter., residual error = 0.170430E-02
 after   4 iter., residual error = 0.644801E-03
 after   3 iter., residual error = 0.124650E-02
 after   4 iter., residual error = 0.376414E-03
 after   4 iter., residual error = 0.484992E-03
 after   4 iter., residual error = 0.502147E-03
 after   4 iter., residual error = 0.423896E-03
 after   6 iter., residual error = 0.160366E-01

 The Fermi level (includes vxc(0)) is   -0.47816317 Ry

 vxc0(1)=   -0.62868076 Ry
 k-point:  1
    -1.203    -1.134    -1.114    -1.095    -1.060    -1.046    -1.007
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.991    -0.977    -0.963    -0.952    -0.949    -0.918    -0.915
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.908    -0.884    -0.875    -0.866    -0.863    -0.846    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.825    -0.803    -0.802    -0.800    -0.794    -0.779    -0.769
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.762    -0.736    -0.730    -0.721    -0.707    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.682    -0.657    -0.649    -0.649    -0.637    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.592    -0.573    -0.572    -0.565    -0.548    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.521    -0.520    -0.471    -0.465    -0.463    -0.436    -0.436
    (1.000)   (1.000)   (0.040)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.419    -0.406    -0.406    -0.274    -0.261     0.045     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.169     0.211     0.299     0.356     0.435     0.482     0.793
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.157    -1.112    -1.078    -1.067    -1.048    -1.000    -0.987
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.985    -0.968    -0.952    -0.947    -0.920    -0.916    -0.907
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.892    -0.870    -0.863    -0.863    -0.860    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.821    -0.808    -0.796    -0.795    -0.790    -0.782    -0.762
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.757    -0.739    -0.722    -0.718    -0.718    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.679    -0.674    -0.662    -0.658    -0.637    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.585    -0.575    -0.566    -0.554    -0.553    -0.550
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.539    -0.509    -0.496    -0.474    -0.443    -0.437    -0.424
    (1.000)   (1.000)   (1.014)   (0.135)   (0.000)   (0.000)   (0.000)  
    -0.422    -0.377    -0.310    -0.168    -0.143     0.091     0.107
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.120     0.208     0.216     0.284     0.351     0.438     0.494
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  3
    -1.112    -1.106    -1.059    -1.036    -1.017    -0.989    -0.968
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.956    -0.950    -0.949    -0.934    -0.917    -0.903    -0.897
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.878    -0.876    -0.871    -0.854    -0.835    -0.831    -0.815
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.807    -0.793    -0.773    -0.773    -0.763    -0.756
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.737    -0.729    -0.714    -0.709    -0.708    -0.694
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.672    -0.668    -0.649    -0.643    -0.611    -0.604
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.603    -0.585    -0.576    -0.574    -0.566    -0.541    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.510    -0.484    -0.474    -0.463    -0.445    -0.428    -0.427
    (1.000)   (0.953)   (0.099)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.382    -0.288    -0.187    -0.156    -0.040    -0.018     0.015
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.084     0.111     0.175     0.192     0.212     0.268
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.115    -1.114    -1.038    -1.027    -1.005    -0.995    -0.963
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.959    -0.956    -0.955    -0.914    -0.910    -0.894    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.874    -0.847    -0.838    -0.824    -0.822    -0.802
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.787    -0.783    -0.774    -0.771    -0.740    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.718    -0.712    -0.705    -0.686    -0.684    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.644    -0.632    -0.617    -0.614    -0.612    -0.600
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.566    -0.555    -0.543    -0.524    -0.519    -0.507
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.490    -0.464    -0.451    -0.441    -0.441    -0.389    -0.382
    (1.073)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.361    -0.358    -0.243    -0.241    -0.061    -0.033    -0.026
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060     0.092     0.145
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.113    -1.074    -1.062    -1.039    -1.015    -1.009    -1.008
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.983    -0.957    -0.931    -0.918    -0.916    -0.911    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.879    -0.879    -0.874    -0.846    -0.841    -0.825
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.824    -0.814    -0.791    -0.788    -0.784    -0.777    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.732    -0.728    -0.719    -0.719    -0.701    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.684    -0.680    -0.678    -0.653    -0.604    -0.598
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.598    -0.591    -0.578    -0.577    -0.572    -0.552    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.514    -0.498    -0.497    -0.466    -0.448    -0.448    -0.428
    (1.000)   (1.005)   (1.007)   (0.002)   (0.000)   (0.000)   (0.000)  
    -0.384    -0.303    -0.231    -0.095    -0.061     0.132     0.152
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.175     0.188     0.260     0.312     0.338     0.409     0.484
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.080    -1.074    -1.053    -1.041    -1.015    -0.992    -0.989
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.956    -0.949    -0.937    -0.918    -0.915    -0.901    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.882    -0.877    -0.863    -0.845    -0.827    -0.826    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.804    -0.803    -0.775    -0.773    -0.758    -0.751
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.732    -0.720    -0.720    -0.700    -0.699    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.661    -0.649    -0.647    -0.640    -0.619    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.570    -0.563    -0.563    -0.533    -0.526    -0.523
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.495    -0.491    -0.483    -0.455    -0.443    -0.422    -0.370
    (1.021)   (1.067)   (0.839)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.300    -0.212    -0.121    -0.115     0.005     0.032     0.069
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.083     0.206     0.212     0.246     0.283
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.094    -1.092    -1.051    -1.049    -1.017    -1.005    -0.959
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.958    -0.947    -0.941    -0.917    -0.914    -0.899    -0.892
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.867    -0.865    -0.856    -0.842    -0.820    -0.819    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.785    -0.774    -0.769    -0.766    -0.735    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.721    -0.708    -0.707    -0.688    -0.687    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.640    -0.634    -0.613    -0.612    -0.579    -0.566
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.547    -0.543    -0.511    -0.499    -0.486    -0.485
    (1.000)   (1.000)   (1.000)   (1.000)   (1.003)   (1.040)   (0.998)  
    -0.480    -0.469    -0.456    -0.406    -0.391    -0.343    -0.323
    (0.550)   (0.014)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.265    -0.263    -0.172    -0.169    -0.059    -0.033     0.005
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.015
    (0.000)   (
 k-point:  8
    -1.080    -1.078    -1.075    -1.070    -1.007    -0.995    -0.972
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.971    -0.956    -0.934    -0.908    -0.901    -0.891    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.883    -0.869    -0.855    -0.843    -0.840    -0.815    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.790    -0.789    -0.786    -0.760    -0.759    -0.757    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.721    -0.698    -0.686    -0.686    -0.680    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.659    -0.657    -0.656    -0.618    -0.574    -0.554
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.536    -0.536    -0.521    -0.508    -0.508    -0.484
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.927)  
    -0.483    -0.467    -0.445    -0.444    -0.408    -0.343    -0.273
    (0.877)   (0.004)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.198    -0.112    -0.080    -0.024     0.077     0.157     0.166
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.287     0.294     0.337     0.359
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.097    -1.096    -1.095    -1.094    -1.010    -1.007    -0.988
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.988    -0.934    -0.933    -0.917    -0.915    -0.892    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.876    -0.865    -0.848    -0.843    -0.809    -0.806    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.774    -0.773    -0.759    -0.757    -0.728    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.695    -0.686    -0.684    -0.679    -0.677    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.624    -0.619    -0.571    -0.563    -0.544    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.508    -0.506    -0.505    -0.483    -0.482    -0.477    -0.477
    (1.000)   (1.000)   (1.000)   (0.898)   (0.774)   (0.296)   (0.290)  
    -0.438    -0.425    -0.392    -0.329    -0.316    -0.266    -0.215
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.181    -0.143    -0.089    -0.065    -0.006     0.026     0.103
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.108
    (0.000)   (
 k-point: 10
    -1.123    -1.123    -1.110    -1.110    -1.015    -1.014    -1.012
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.011    -0.940    -0.940    -0.939    -0.938    -0.892    -0.887
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.852    -0.824    -0.822    -0.821    -0.811    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.777    -0.775    -0.740    -0.739    -0.712    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.693    -0.682    -0.664    -0.651    -0.635    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.633    -0.580    -0.541    -0.530    -0.526    -0.510    -0.501
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.501    -0.468    -0.454    -0.453    -0.453    -0.427    -0.368
    (1.001)   (0.005)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.357    -0.311    -0.228    -0.149    -0.073    -0.003     0.072
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.080     0.157     0.157     0.217     0.224
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   992.0739    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1878
 LARGEST POTENTIAL DIFFERENCE:  7.87703    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 10 :
           ---------------------

           BAND ENERGY          =     -14.8319169922   -0.42958232
           HXC  CORRECTION      =    7096.1119050744  289.61799936
           -------------------------------------------------------
           KINETIC  ENERGY      =     480.5973054098   -5.19880410
           IONIC    ENERGY      =   -7024.8319552195  ************
           NONLOCAL ENERGY      =    -566.7091722569    7.38987672
           HARTREE  ENERGY      =    3966.3546456120  335.17703391
           EXCHANGE CORRELATION =     -96.7098260108    0.17882269
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0006228707   -0.00091821
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -502.3174450282   45.30781581
           TOTAL ENERGY         =    -502.3177564635   45.30735670
  time for potential mixing  389.058019518852234
 474  SCFLOOP # H*Psi  AFTER ITERATION 10
 392.672743201255798  SCFLOOP TIME  BEFORE ITERATION 11

  MAX AND MIN OF POTENTIAL     4.0612   -1.2881
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.13E-14

 after   3 iter., residual error = 0.513247E-03
 after   3 iter., residual error = 0.597355E-03
 after   3 iter., residual error = 0.757757E-03
 after   3 iter., residual error = 0.126412E-02
 after   3 iter., residual error = 0.709154E-03
 after   3 iter., residual error = 0.691365E-03
 after   3 iter., residual error = 0.830142E-03
 after   3 iter., residual error = 0.979862E-03
 after   3 iter., residual error = 0.924706E-03
 after   6 iter., residual error = 0.566689E-02

 The Fermi level (includes vxc(0)) is   -0.46441012 Ry

 vxc0(1)=   -0.63071451 Ry
 k-point:  1
    -1.241    -1.193    -1.181    -1.110    -1.101    -1.082    -1.044
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.030    -1.007    -0.978    -0.963    -0.955    -0.954    -0.942
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.940    -0.918    -0.907    -0.905    -0.881    -0.844    -0.843
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.806    -0.806    -0.794    -0.792    -0.789    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.740    -0.734    -0.724    -0.722    -0.699    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.671    -0.671    -0.643    -0.633    -0.633    -0.615    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.572    -0.551    -0.550    -0.549    -0.532    -0.525
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.497    -0.494    -0.463    -0.453    -0.448    -0.420    -0.420
    (1.000)   (1.000)   (0.299)   (0.004)   (0.000)   (0.000)   (0.000)  
    -0.419    -0.389    -0.389    -0.268    -0.255     0.040     0.061
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.162     0.192     0.294     0.329     0.420     0.474     0.749
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.197    -1.175    -1.143    -1.099    -1.094    -1.045    -1.042
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.029    -1.003    -0.984    -0.956    -0.954    -0.930    -0.926
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.917    -0.916    -0.904    -0.901    -0.857    -0.856    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.805    -0.801    -0.795    -0.784    -0.775    -0.757
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.748    -0.743    -0.741    -0.722    -0.698    -0.698    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.661    -0.653    -0.643    -0.636    -0.623    -0.604
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.601    -0.569    -0.553    -0.546    -0.537    -0.537    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.520    -0.495    -0.484    -0.470    -0.428    -0.422    -0.406
    (1.000)   (1.000)   (1.007)   (0.917)   (0.000)   (0.000)   (0.000)  
    -0.404    -0.370    -0.314    -0.162    -0.138     0.078     0.090
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.110     0.200     0.211     0.271     0.345     0.442
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.168    -1.168    -1.121    -1.070    -1.069    -1.058    -1.032
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.014    -0.974    -0.971    -0.947    -0.942    -0.935    -0.920
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.900    -0.860    -0.860    -0.829    -0.827    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.804    -0.793    -0.774    -0.773    -0.768    -0.743
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.721    -0.715    -0.703    -0.686    -0.686    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.654    -0.652    -0.632    -0.626    -0.596    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.586    -0.564    -0.558    -0.558    -0.550    -0.522    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.498    -0.469    -0.461    -0.449    -0.433    -0.412    -0.410
    (1.000)   (0.822)   (0.147)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.379    -0.290    -0.191    -0.183    -0.049    -0.031     0.015
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.068     0.118     0.178     0.186     0.205     0.268
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.177    -1.175    -1.102    -1.081    -1.058    -1.057    -1.018
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.017    -0.973    -0.968    -0.935    -0.926    -0.925    -0.917
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.886    -0.881    -0.840    -0.837    -0.817    -0.812    -0.806
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.787    -0.783    -0.764    -0.762    -0.739    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.706    -0.692    -0.690    -0.667    -0.666    -0.656
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.644    -0.643    -0.622    -0.601    -0.598    -0.597    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.554    -0.537    -0.529    -0.507    -0.502    -0.494
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.490    -0.452    -0.449    -0.427    -0.426    -0.379    -0.369
    (1.000)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.346    -0.344    -0.228    -0.226    -0.103    -0.029    -0.026
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.055     0.082     0.100
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.155    -1.137    -1.132    -1.080    -1.078    -1.071    -1.063
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.031    -0.990    -0.977    -0.954    -0.931    -0.927    -0.914
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.907    -0.906    -0.894    -0.888    -0.831    -0.829    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.806    -0.798    -0.798    -0.792    -0.779    -0.777    -0.774
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.714    -0.712    -0.697    -0.697    -0.687    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.661    -0.659    -0.658    -0.644    -0.591    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.579    -0.573    -0.561    -0.560    -0.560    -0.535    -0.535
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.505    -0.485    -0.484    -0.456    -0.430    -0.430    -0.416
    (1.000)   (1.004)   (1.005)   (0.017)   (0.000)   (0.000)   (0.000)  
    -0.378    -0.297    -0.234    -0.091    -0.058     0.117     0.142
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.145     0.164     0.254     0.308     0.334     0.411     0.479
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  6
    -1.140    -1.138    -1.118    -1.097    -1.072    -1.051    -1.045
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.000    -0.996    -0.989    -0.936    -0.919    -0.907    -0.903
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.887    -0.871    -0.865    -0.837    -0.819    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.785    -0.784    -0.771    -0.767    -0.751    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.718    -0.702    -0.701    -0.688    -0.678    -0.678
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.646    -0.630    -0.629    -0.625    -0.603    -0.576
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.559    -0.548    -0.548    -0.521    -0.505    -0.504
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.479    -0.472    -0.441    -0.427    -0.410    -0.362
    (1.010)   (1.048)   (1.019)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.297    -0.210    -0.151    -0.123     0.005     0.029     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.091     0.201     0.213     0.242     0.273
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.159    -1.156    -1.113    -1.110    -1.069    -1.058    -1.011
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.003    -0.994    -0.988    -0.915    -0.908    -0.907    -0.903
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.879    -0.872    -0.867    -0.859    -0.827    -0.818    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.781    -0.779    -0.755    -0.750    -0.737    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.717    -0.689    -0.689    -0.673    -0.673    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.629    -0.618    -0.595    -0.593    -0.587    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.551    -0.531    -0.528    -0.503    -0.480    -0.469    -0.467
    (1.000)   (1.000)   (1.000)   (1.000)   (1.027)   (0.819)   (0.691)  
    -0.466    -0.456    -0.452    -0.415    -0.399    -0.331    -0.313
    (0.588)   (0.019)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.252    -0.251    -0.160    -0.155    -0.077    -0.056     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.016
    (0.000)   (
 k-point:  8
    -1.144    -1.142    -1.139    -1.134    -1.057    -1.043    -1.013
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.009    -1.007    -0.945    -0.925    -0.910    -0.905    -0.903
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.895    -0.882    -0.877    -0.876    -0.832    -0.803    -0.777
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.771    -0.768    -0.768    -0.758    -0.757    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.707    -0.687    -0.664    -0.664    -0.664    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.644    -0.641    -0.638    -0.638    -0.611    -0.569    -0.528
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.527    -0.517    -0.513    -0.513    -0.495    -0.495    -0.472
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.021)  
    -0.470    -0.462    -0.426    -0.425    -0.404    -0.339    -0.269
    (0.959)   (0.218)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.195    -0.112    -0.109    -0.024     0.060     0.124     0.164
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.275     0.284     0.319     0.335
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.162    -1.160    -1.158    -1.157    -1.053    -1.048    -1.016
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.016    -0.968    -0.947    -0.920    -0.915    -0.905    -0.899
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.889    -0.888    -0.881    -0.870    -0.802    -0.795    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.778    -0.776    -0.762    -0.761    -0.724    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.684    -0.678    -0.671    -0.664    -0.664    -0.646
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.646    -0.611    -0.601    -0.565    -0.544    -0.526    -0.516
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.508    -0.490    -0.489    -0.467    -0.466    -0.458    -0.457
    (1.000)   (1.000)   (1.000)   (0.701)   (0.597)   (0.044)   (0.028)  
    -0.429    -0.411    -0.389    -0.346    -0.323    -0.261    -0.214
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.175    -0.136    -0.082    -0.057    -0.011     0.022     0.101
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.104
    (0.000)   (
 k-point: 10
    -1.185    -1.185    -1.175    -1.175    -1.054    -1.051    -1.034
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.034    -0.942    -0.941    -0.922    -0.922    -0.898    -0.894
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.889    -0.867    -0.856    -0.814    -0.814    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.779    -0.774    -0.741    -0.741    -0.703    -0.703
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.683    -0.671    -0.666    -0.649    -0.648    -0.613
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.613    -0.554    -0.533    -0.519    -0.512    -0.493    -0.475
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.082)  
    -0.475    -0.464    -0.449    -0.443    -0.437    -0.427    -0.368
    (1.082)   (0.335)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.343    -0.311    -0.225    -0.150    -0.073    -0.010     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.069     0.127     0.152     0.213     0.216
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1015.4564    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1878
 LARGEST POTENTIAL DIFFERENCE:  8.18636    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 11 :
           ---------------------

           BAND ENERGY          =     -15.1335348116   -0.30161782
           HXC  CORRECTION      =    7111.7794316356   15.66752656
           -------------------------------------------------------
           KINETIC  ENERGY      =     479.4438370870   -1.15346832
           IONIC    ENERGY      =   -7041.2158259245  -16.38387071
           NONLOCAL ENERGY      =    -565.1409776098    1.56819465
           HARTREE  ENERGY      =    3990.3217124572   23.96706685
           EXCHANGE CORRELATION =     -96.5998199057    0.11000611
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0004282948    0.00019458
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -494.2094191706    8.10802586
           TOTAL ENERGY         =    -494.2096333180    8.10812315
  time for potential mixing  422.790022611618042
 517  SCFLOOP # H*Psi  AFTER ITERATION 11
 426.404743552207947  SCFLOOP TIME  BEFORE ITERATION 12

  MAX AND MIN OF POTENTIAL     3.9517   -1.2493
  MAX AND MIN COMPLEX COMPONENT     0.96E-15 -0.11E-14

 after   3 iter., residual error = 0.498966E-03
 after   3 iter., residual error = 0.639648E-03
 after   3 iter., residual error = 0.722241E-03
 after   3 iter., residual error = 0.807578E-03
 after   3 iter., residual error = 0.644901E-03
 after   3 iter., residual error = 0.804651E-03
 after   3 iter., residual error = 0.938096E-03
 after   3 iter., residual error = 0.880862E-03
 after   3 iter., residual error = 0.117642E-02
 after   4 iter., residual error = 0.164832E-02

 The Fermi level (includes vxc(0)) is   -0.50837093 Ry

 vxc0(1)=   -0.63396378 Ry
 k-point:  1
    -1.222    -1.159    -1.146    -1.095    -1.075    -1.065    -1.006
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.002    -0.994    -0.984    -0.948    -0.945    -0.932    -0.925
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.922    -0.903    -0.902    -0.868    -0.865    -0.861    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.821    -0.819    -0.797    -0.790    -0.790    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.767    -0.730    -0.722    -0.716    -0.703    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.695    -0.682    -0.680    -0.678    -0.653    -0.644    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.603    -0.593    -0.592    -0.587    -0.578    -0.560
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.555    -0.495    -0.493    -0.477    -0.473    -0.473
    (1.000)   (1.000)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.452    -0.449    -0.424    -0.281    -0.268     0.042     0.065
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.164     0.202     0.295     0.329     0.408     0.467     0.716
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
 k-point:  2
    -1.177    -1.141    -1.107    -1.076    -1.065    -1.017    -1.005
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.997    -0.980    -0.957    -0.956    -0.945    -0.913    -0.911
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.899    -0.894    -0.891    -0.886    -0.869    -0.867    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.821    -0.811    -0.803    -0.802    -0.787    -0.782    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.752    -0.739    -0.733    -0.729    -0.720    -0.701
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.695    -0.688    -0.682    -0.658    -0.656    -0.654    -0.645
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.608    -0.598    -0.586    -0.584    -0.584    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.565    -0.536    -0.519    -0.495    -0.481    -0.472    -0.464
    (1.000)   (1.000)   (1.083)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.458    -0.383    -0.317    -0.176    -0.150     0.080     0.091
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.112     0.205     0.210     0.265     0.343     0.413
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.138    -1.134    -1.083    -1.046    -1.038    -1.016    -0.992
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.977    -0.952    -0.951    -0.937    -0.929    -0.914    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.884    -0.882    -0.877    -0.873    -0.834    -0.832    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.802    -0.802    -0.793    -0.784    -0.783    -0.768    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.759    -0.742    -0.734    -0.724    -0.723    -0.716    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.679    -0.675    -0.660    -0.649    -0.636    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.622    -0.610    -0.597    -0.596    -0.590    -0.564    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.534    -0.517    -0.506    -0.501    -0.475    -0.467    -0.460
    (1.000)   (1.054)   (0.202)   (0.025)   (0.000)   (0.000)   (0.000)  
    -0.392    -0.296    -0.194    -0.177    -0.048    -0.035     0.006
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.052     0.096     0.160     0.183     0.204     0.253
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.142    -1.140    -1.064    -1.046    -1.024    -1.020    -0.985
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.983    -0.954    -0.952    -0.917    -0.911    -0.908    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.877    -0.874    -0.852    -0.844    -0.825    -0.818    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.783    -0.783    -0.780    -0.779    -0.748    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.734    -0.729    -0.713    -0.691    -0.689    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.663    -0.653    -0.642    -0.639    -0.638    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.579    -0.576    -0.562    -0.537    -0.532    -0.528
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.006)  
    -0.516    -0.489    -0.481    -0.474    -0.469    -0.411    -0.406
    (1.027)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.376    -0.367    -0.255    -0.254    -0.095    -0.045    -0.040
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.046     0.060     0.081
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.133    -1.100    -1.094    -1.052    -1.040    -1.037    -1.028
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.998    -0.968    -0.944    -0.930    -0.916    -0.915    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.900    -0.879    -0.873    -0.848    -0.845    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.810    -0.794    -0.788    -0.787    -0.775    -0.774
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.759    -0.753    -0.752    -0.747    -0.746    -0.701    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.697    -0.693    -0.680    -0.669    -0.661    -0.635    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.621    -0.600    -0.599    -0.586    -0.582    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.534    -0.529    -0.529    -0.494    -0.484    -0.483    -0.452
    (1.000)   (1.004)   (1.004)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.400    -0.310    -0.238    -0.104    -0.069     0.124     0.143
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.145     0.168     0.252     0.299     0.325     0.399
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.105    -1.102    -1.080    -1.064    -1.038    -1.015    -1.011
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.968    -0.965    -0.958    -0.919    -0.911    -0.892    -0.892
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.881    -0.880    -0.861    -0.851    -0.833    -0.827    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.801    -0.800    -0.785    -0.780    -0.764    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.742    -0.735    -0.734    -0.723    -0.713    -0.703
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.676    -0.664    -0.645    -0.638    -0.637    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.598    -0.598    -0.590    -0.556    -0.554    -0.546
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.527    -0.524    -0.505    -0.487    -0.478    -0.444    -0.384
    (1.011)   (1.027)   (0.166)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.311    -0.219    -0.133    -0.128    -0.003     0.016     0.061
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.077     0.185     0.202     0.236     0.263
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.121    -1.119    -1.076    -1.075    -1.036    -1.023    -0.977
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.972    -0.963    -0.958    -0.907    -0.906    -0.898    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.861    -0.856    -0.844    -0.830    -0.826    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.788    -0.783    -0.780    -0.775    -0.743    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.735    -0.732    -0.730    -0.724    -0.690    -0.690    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.650    -0.646    -0.635    -0.629    -0.602    -0.600
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.582    -0.567    -0.567    -0.535    -0.528    -0.512    -0.511
    (1.000)   (1.000)   (1.000)   (1.000)   (1.006)   (0.763)   (0.653)  
    -0.501    -0.495    -0.476    -0.418    -0.408    -0.362    -0.340
    (0.026)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.277    -0.271    -0.185    -0.183    -0.083    -0.062    -0.010
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.004
    (0.000)   (
 k-point:  8
    -1.106    -1.104    -1.103    -1.097    -1.025    -1.011    -0.981
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.981    -0.980    -0.930    -0.898    -0.895    -0.891    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.885    -0.875    -0.867    -0.863    -0.840    -0.821    -0.810
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.797    -0.794    -0.776    -0.763    -0.761    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.735    -0.714    -0.711    -0.710    -0.700    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.651    -0.645    -0.641    -0.636    -0.594    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.571    -0.570    -0.542    -0.542    -0.538    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.072)  
    -0.517    -0.484    -0.483    -0.481    -0.421    -0.355    -0.284
    (1.055)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.207    -0.120    -0.113    -0.030     0.063     0.121     0.159
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.263     0.275     0.316     0.327
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.124    -1.123    -1.122    -1.120    -1.023    -1.018    -0.994
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.994    -0.940    -0.928    -0.907    -0.905    -0.893    -0.888
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.885    -0.883    -0.861    -0.853    -0.828    -0.828    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.787    -0.787    -0.762    -0.760    -0.745    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.711    -0.698    -0.695    -0.688    -0.687    -0.655
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.655    -0.625    -0.614    -0.587    -0.587    -0.568    -0.563
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.533    -0.533    -0.528    -0.518    -0.514    -0.511    -0.511
    (1.000)   (1.000)   (1.005)   (1.076)   (0.903)   (0.706)   (0.674)  
    -0.466    -0.459    -0.407    -0.340    -0.333    -0.279    -0.224
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.188    -0.153    -0.107    -0.078    -0.032     0.010     0.079
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094
    (0.000)   (
 k-point: 10
    -1.151    -1.151    -1.136    -1.136    -1.024    -1.022    -1.017
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.017    -0.931    -0.931    -0.926    -0.926    -0.891    -0.888
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.873    -0.845    -0.844    -0.841    -0.824    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.801    -0.795    -0.764    -0.763    -0.720    -0.712
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.706    -0.694    -0.687    -0.648    -0.643    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.566    -0.565    -0.551    -0.538    -0.538    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.528    -0.516    -0.493    -0.488    -0.487    -0.442    -0.438
    (1.005)   (1.025)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.403    -0.316    -0.236    -0.161    -0.083    -0.013     0.054
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.063     0.136     0.144     0.208     0.209
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   992.5657    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.36E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1724
 LARGEST POTENTIAL DIFFERENCE:  7.27932    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 12 :
           ---------------------

           BAND ENERGY          =     -15.5821972438   -0.44866243
           HXC  CORRECTION      =    7048.4322066706  -63.34722497
           -------------------------------------------------------
           KINETIC  ENERGY      =     484.3003050534    4.85646797
           IONIC    ENERGY      =   -6976.6436593523   64.57216657
           NONLOCAL ENERGY      =    -571.6710496154   -6.53007201
           HARTREE  ENERGY      =    3908.7553367481  -81.56637571
           EXCHANGE CORRELATION =     -96.9848126675   -0.38499276
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0004083930    0.00001990
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -513.2622151577  -19.05279599
           TOTAL ENERGY         =    -513.2624193542  -19.05278604
  time for potential mixing  455.278031945228577
 558  SCFLOOP # H*Psi  AFTER ITERATION 12
 458.892754077911377  SCFLOOP TIME  BEFORE ITERATION 13

  MAX AND MIN OF POTENTIAL     3.8353   -1.2614
  MAX AND MIN COMPLEX COMPONENT     0.10E-14 -0.11E-14

 after   3 iter., residual error = 0.158406E-02
 after   3 iter., residual error = 0.242664E-02
 after   3 iter., residual error = 0.280601E-02
 after   3 iter., residual error = 0.399489E-02
 after   3 iter., residual error = 0.290538E-02
 after   3 iter., residual error = 0.380501E-02
 after   3 iter., residual error = 0.472880E-02
 after   3 iter., residual error = 0.408915E-02
 after   3 iter., residual error = 0.513002E-02
 after   4 iter., residual error = 0.587952E-02

 The Fermi level (includes vxc(0)) is   -0.53206736 Ry

 vxc0(1)=   -0.62666450 Ry
 k-point:  1
    -1.215    -1.165    -1.162    -1.088    -1.048    -1.033    -1.011
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.999    -0.990    -0.968    -0.941    -0.915    -0.904    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.894    -0.886    -0.885    -0.882    -0.873    -0.870    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.849    -0.803    -0.803    -0.777    -0.730    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.723    -0.721    -0.721    -0.709    -0.695    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.683    -0.665    -0.639    -0.637    -0.635    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.608    -0.604    -0.602    -0.599    -0.594    -0.592
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.582    -0.580    -0.564    -0.530    -0.515    -0.514    -0.499
    (1.000)   (1.000)   (1.000)   (0.266)   (0.000)   (0.000)   (0.000)  
    -0.499    -0.456    -0.411    -0.293    -0.271     0.040     0.059
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.165     0.225     0.291     0.347     0.402     0.487
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.172    -1.152    -1.117    -1.065    -1.059    -1.008    -1.003
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.993    -0.963    -0.956    -0.940    -0.928    -0.903    -0.892
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.874    -0.859    -0.859    -0.846    -0.846    -0.838
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.810    -0.802    -0.773    -0.772    -0.748    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.716    -0.716    -0.711    -0.705    -0.704    -0.701
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.683    -0.679    -0.663    -0.663    -0.660    -0.652
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.647    -0.629    -0.616    -0.616    -0.606    -0.604    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.583    -0.553    -0.519    -0.516    -0.514    -0.503
    (1.000)   (1.000)   (1.002)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.470    -0.371    -0.310    -0.186    -0.147     0.086     0.099
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.110     0.210     0.252     0.282     0.340     0.397
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.144    -1.142    -1.088    -1.037    -1.031    -1.024    -1.003
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.982    -0.937    -0.932    -0.901    -0.900    -0.888    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.871    -0.849    -0.848    -0.835    -0.824    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.764    -0.762    -0.756    -0.746    -0.738    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.721    -0.715    -0.714    -0.706    -0.704    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.686    -0.682    -0.674    -0.664    -0.662    -0.659
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.654    -0.626    -0.624    -0.613    -0.586    -0.582    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.567    -0.548    -0.534    -0.521    -0.516    -0.513    -0.469
    (1.000)   (1.030)   (0.563)   (0.003)   (0.000)   (0.000)   (0.000)  
    -0.388    -0.289    -0.189    -0.167    -0.053    -0.001     0.002
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.054     0.097     0.173     0.185     0.202     0.256
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.149    -1.147    -1.073    -1.052    -1.026    -1.026    -0.979
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.974    -0.929    -0.918    -0.889    -0.886    -0.885    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.843    -0.835    -0.831    -0.808    -0.798    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.772    -0.765    -0.762    -0.750    -0.747    -0.743    -0.736
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.726    -0.721    -0.717    -0.706    -0.705    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.677    -0.673    -0.668    -0.646    -0.624    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.619    -0.600    -0.590    -0.586    -0.561    -0.556    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.055)  
    -0.534    -0.527    -0.496    -0.459    -0.454    -0.433    -0.432
    (0.631)   (0.070)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.368    -0.352    -0.258    -0.253    -0.099    -0.097    -0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.036     0.087     0.103
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.128    -1.111    -1.107    -1.046    -1.044    -1.043    -1.029
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.991    -0.953    -0.944    -0.917    -0.905    -0.904    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.838    -0.832    -0.831    -0.828    -0.821    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.799    -0.791    -0.788    -0.787    -0.744    -0.743
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.734    -0.731    -0.722    -0.720    -0.719    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.693    -0.692    -0.678    -0.661    -0.661    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.648    -0.634    -0.630    -0.607    -0.605    -0.604    -0.591
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.573    -0.559    -0.519    -0.518    -0.509    -0.455
    (1.000)   (1.000)   (1.000)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.398    -0.300    -0.234    -0.112    -0.064     0.127     0.146
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.158     0.166     0.251     0.324     0.348     0.404
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.112    -1.111    -1.088    -1.066    -1.041    -1.020    -1.012
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.962    -0.960    -0.948    -0.891    -0.866    -0.863    -0.845
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.837    -0.820    -0.819    -0.816    -0.816    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.782    -0.780    -0.766    -0.766    -0.759    -0.757
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.734    -0.724    -0.721    -0.718    -0.715    -0.706
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.675    -0.669    -0.660    -0.659    -0.650    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.646    -0.621    -0.620    -0.597    -0.590    -0.584    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.003)  
    -0.548    -0.547    -0.530    -0.524    -0.501    -0.447    -0.381
    (1.026)   (1.041)   (0.245)   (0.023)   (0.000)   (0.000)   (0.000)  
    -0.306    -0.212    -0.123    -0.121    -0.006     0.053     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.090     0.165     0.212     0.229     0.264
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.129    -1.126    -1.085    -1.081    -1.037    -1.026    -0.974
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.959    -0.951    -0.945    -0.866    -0.866    -0.854    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.834    -0.821    -0.820    -0.808    -0.801    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.783    -0.782    -0.774    -0.769    -0.754    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.733    -0.724    -0.721    -0.701    -0.692    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.664    -0.655    -0.645    -0.645    -0.628    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.604    -0.592    -0.587    -0.573    -0.552    -0.550    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.005)   (1.011)   (0.288)  
    -0.526    -0.511    -0.436    -0.402    -0.398    -0.366    -0.340
    (0.050)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.268    -0.244    -0.196    -0.193    -0.076    -0.053    -0.034
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.021
    (0.000)   (
 k-point:  8
    -1.114    -1.113    -1.111    -1.105    -1.018    -1.004    -0.986
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.968    -0.960    -0.899    -0.881    -0.859    -0.859    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.838    -0.837    -0.835    -0.829    -0.820    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.797    -0.789    -0.788    -0.778    -0.756    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.732    -0.729    -0.709    -0.688    -0.677    -0.673    -0.672
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.665    -0.657    -0.641    -0.638    -0.612    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.604    -0.601    -0.600    -0.559    -0.559    -0.549    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.016)   (1.036)  
    -0.539    -0.524    -0.522    -0.481    -0.419    -0.349    -0.277
    (1.022)   (0.021)   (0.008)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.201    -0.112    -0.096    -0.023     0.065     0.115     0.165
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.263     0.275     0.343     0.354
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.133    -1.132    -1.129    -1.128    -1.009    -1.003    -0.968
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.964    -0.931    -0.905    -0.873    -0.872    -0.860    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.853    -0.849    -0.847    -0.827    -0.821    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.809    -0.804    -0.801    -0.795    -0.794    -0.734    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.703    -0.702    -0.675    -0.675    -0.669    -0.655    -0.645
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.622    -0.619    -0.616    -0.616    -0.583    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.567    -0.556    -0.550    -0.538    -0.536    -0.513
    (1.000)   (1.000)   (1.000)   (1.012)   (0.965)   (0.814)   (0.000)  
    -0.499    -0.478    -0.381    -0.335    -0.314    -0.281    -0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.153    -0.141    -0.113    -0.090    -0.035     0.018     0.051
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.090
    (0.000)   (
 k-point: 10
    -1.160    -1.160    -1.142    -1.142    -1.006    -1.003    -0.974
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.974    -0.899    -0.898    -0.880    -0.875    -0.875    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.869    -0.859    -0.836    -0.836    -0.830    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.823    -0.819    -0.814    -0.801    -0.796    -0.722    -0.710
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.704    -0.693    -0.652    -0.651    -0.616    -0.614    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.577    -0.572    -0.571    -0.568    -0.557    -0.550
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.013)  
    -0.537    -0.535    -0.530    -0.528    -0.527    -0.454    -0.450
    (0.841)   (0.693)   (0.207)   (0.101)   (0.093)   (0.000)   (0.000)  
    -0.423    -0.290    -0.231    -0.161    -0.074    -0.005     0.049
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.072     0.150     0.161     0.224     0.263
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   998.2048    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.39E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1462
 LARGEST POTENTIAL DIFFERENCE:  1.30401    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 13 :
           ---------------------

           BAND ENERGY          =     -15.9534779677   -0.37128072
           HXC  CORRECTION      =    6545.2343073258  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     488.5563505746    4.25604552
           IONIC    ENERGY      =   -6472.1137585775  504.52990077
           NONLOCAL ENERGY      =    -577.6303772906   -5.95932768
           HARTREE  ENERGY      =    3359.7564113996  ************
           EXCHANGE CORRELATION =     -97.2712276220   -0.28641495
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0001205126    0.00028788
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -559.7207928995  -46.45857774
           TOTAL ENERGY         =    -559.7208531558  -46.45843380
  time for potential mixing  487.673981666564941
 599  SCFLOOP # H*Psi  AFTER ITERATION 13
 491.288703441619873  SCFLOOP TIME  BEFORE ITERATION 14

  MAX AND MIN OF POTENTIAL     3.9168   -1.3423
  MAX AND MIN COMPLEX COMPONENT     0.11E-14 -0.12E-14

 after   3 iter., residual error = 0.132236E-02
 after   3 iter., residual error = 0.168514E-02
 after   3 iter., residual error = 0.192579E-02
 after   3 iter., residual error = 0.317280E-02
 after   3 iter., residual error = 0.187000E-02
 after   3 iter., residual error = 0.210563E-02
 after   3 iter., residual error = 0.297652E-02
 after   3 iter., residual error = 0.311628E-02
 after   3 iter., residual error = 0.299026E-02
 after   6 iter., residual error = 0.361370E-02

 The Fermi level (includes vxc(0)) is   -0.49734397 Ry

 vxc0(1)=   -0.62529651 Ry
 k-point:  1
    -1.274    -1.261    -1.254    -1.189    -1.116    -1.113    -1.101
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.043    -1.027    -1.013    -1.005    -0.991    -0.971    -0.961
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.892    -0.888    -0.883    -0.883    -0.878    -0.848    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.842    -0.801    -0.801    -0.782    -0.719    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.715    -0.715    -0.708    -0.697    -0.691    -0.691    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.656    -0.655    -0.641    -0.636    -0.629    -0.612
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.611    -0.602    -0.601    -0.599    -0.599    -0.580    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.560    -0.557    -0.535    -0.497    -0.467    -0.467    -0.435
    (1.000)   (1.000)   (1.000)   (0.381)   (0.000)   (0.000)   (0.000)  
    -0.432    -0.429    -0.404    -0.281    -0.258     0.038     0.055
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.162     0.201     0.286     0.302     0.382     0.484
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.249    -1.238    -1.212    -1.157    -1.144    -1.109    -1.097
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.078    -1.046    -1.016    -0.996    -0.966    -0.927    -0.921
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.874    -0.846    -0.841    -0.838    -0.832    -0.831
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.802    -0.795    -0.768    -0.768    -0.745    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.712    -0.711    -0.706    -0.704    -0.695    -0.689
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.668    -0.658    -0.644    -0.643    -0.640    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.626    -0.607    -0.607    -0.602    -0.600    -0.595    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.556    -0.524    -0.477    -0.465    -0.463    -0.447
    (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.442    -0.358    -0.310    -0.175    -0.137     0.053     0.085
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.103     0.208     0.250     0.271     0.337     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.239    -1.228    -1.184    -1.132    -1.128    -1.109    -1.105
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.057    -1.031    -1.031    -0.990    -0.894    -0.883    -0.883
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.867    -0.867    -0.835    -0.833    -0.826    -0.815    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.756    -0.751    -0.745    -0.736    -0.734    -0.734
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.714    -0.708    -0.707    -0.702    -0.687    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.668    -0.666    -0.659    -0.656    -0.654    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.633    -0.616    -0.614    -0.603    -0.589    -0.573    -0.556
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.536    -0.504    -0.482    -0.471    -0.464    -0.463    -0.445
    (1.000)   (0.983)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.380    -0.290    -0.209    -0.188    -0.053    -0.015     0.007
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.066     0.101     0.172     0.187     0.200     0.265
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.242    -1.238    -1.172    -1.152    -1.125    -1.124    -1.067
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.050    -1.026    -1.014    -0.879    -0.878    -0.875    -0.875
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.854    -0.840    -0.827    -0.813    -0.795    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.775    -0.762    -0.761    -0.738    -0.738    -0.736    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.717    -0.710    -0.703    -0.686    -0.686    -0.674
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.671    -0.664    -0.638    -0.632    -0.629    -0.622    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.604    -0.585    -0.578    -0.538    -0.524    -0.512
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.042)  
    -0.511    -0.483    -0.479    -0.443    -0.437    -0.392    -0.389
    (1.056)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.359    -0.339    -0.235    -0.228    -0.115    -0.103    -0.090
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.018     0.103     0.111
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.213    -1.200    -1.197    -1.145    -1.141    -1.129    -1.123
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.086    -1.044    -1.023    -1.016    -0.913    -0.886    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.833    -0.831    -0.829    -0.810    -0.802    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.792    -0.786    -0.764    -0.764    -0.747    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.729    -0.727    -0.723    -0.722    -0.717    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.688    -0.673    -0.666    -0.660    -0.654    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.623    -0.623    -0.578    -0.578    -0.577    -0.562
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.533    -0.528    -0.476    -0.476    -0.474    -0.427
    (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.386    -0.288    -0.233    -0.104    -0.055     0.094     0.109
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.133     0.151     0.249     0.323     0.352     0.416
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.210    -1.200    -1.185    -1.157    -1.136    -1.120    -1.102
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.058    -1.052    -1.026    -0.970    -0.856    -0.850    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.834    -0.811    -0.810    -0.806    -0.806    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.767    -0.764    -0.758    -0.758    -0.747    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.727    -0.726    -0.726    -0.714    -0.712    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.666    -0.665    -0.662    -0.662    -0.645    -0.641
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.630    -0.594    -0.585    -0.569    -0.568    -0.556    -0.529
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.508    -0.496    -0.490    -0.480    -0.470    -0.428    -0.365
    (1.083)   (0.265)   (0.025)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.298    -0.210    -0.172    -0.122    -0.003     0.061     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.106     0.158     0.213     0.227     0.259
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.224    -1.220    -1.181    -1.175    -1.132    -1.124    -1.065
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.049    -1.039    -1.025    -0.854    -0.852    -0.850    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.833    -0.809    -0.808    -0.798    -0.797    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.790    -0.783    -0.773    -0.769    -0.764    -0.755    -0.743
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.732    -0.718    -0.717    -0.684    -0.683    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.653    -0.644    -0.636    -0.636    -0.611    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.565    -0.561    -0.550    -0.526    -0.523    -0.502
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.826)  
    -0.499    -0.491    -0.452    -0.377    -0.374    -0.368    -0.322
    (0.526)   (0.038)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.250    -0.230    -0.178    -0.173    -0.092    -0.058    -0.038
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.032
    (0.000)   (
 k-point:  8
    -1.211    -1.207    -1.206    -1.199    -1.102    -1.092    -1.083
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.062    -1.047    -1.006    -0.920    -0.848    -0.844    -0.838
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.830    -0.829    -0.829    -0.821    -0.817    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.784    -0.774    -0.771    -0.761    -0.737    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.713    -0.709    -0.708    -0.688    -0.688    -0.680    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.665    -0.659    -0.652    -0.636    -0.598    -0.598
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.597    -0.583    -0.582    -0.531    -0.505    -0.503    -0.494
    (1.000)   (1.000)   (1.000)   (1.000)   (1.022)   (0.912)   (0.180)  
    -0.491    -0.479    -0.479    -0.469    -0.411    -0.339    -0.265
    (0.039)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.194    -0.143    -0.106    -0.020     0.011     0.098     0.168
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.233     0.274     0.339     0.364
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.227    -1.226    -1.225    -1.223    -1.093    -1.087    -1.059
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.049    -1.020    -0.997    -0.858    -0.858    -0.853    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.850    -0.842    -0.840    -0.837    -0.828    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.808    -0.792    -0.788    -0.771    -0.768    -0.727    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.697    -0.671    -0.667    -0.666    -0.660    -0.658
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.648    -0.626    -0.625    -0.610    -0.604    -0.576    -0.563
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.541    -0.509    -0.508    -0.503    -0.501    -0.498
    (1.000)   (1.000)   (1.074)   (1.083)   (0.937)   (0.794)   (0.477)  
    -0.453    -0.438    -0.379    -0.344    -0.319    -0.281    -0.202
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.143    -0.127    -0.098    -0.082    -0.039     0.019     0.048
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.091
    (0.000)   (
 k-point: 10
    -1.253    -1.253    -1.238    -1.238    -1.087    -1.084    -1.043
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.042    -0.965    -0.949    -0.885    -0.885    -0.877    -0.876
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.860    -0.860    -0.859    -0.846    -0.845    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.796    -0.791    -0.789    -0.789    -0.713    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.702    -0.694    -0.645    -0.643    -0.632    -0.632    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.582    -0.572    -0.565    -0.548    -0.547    -0.544    -0.544
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.532    -0.530    -0.512    -0.474    -0.473    -0.443    -0.407
    (1.000)   (1.000)   (1.042)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.381    -0.285    -0.221    -0.166    -0.072    -0.041     0.013
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060     0.116     0.151     0.224     0.245
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1027.7259    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.36E-12 -0.39E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1796
 LARGEST POTENTIAL DIFFERENCE:  1.30729    
 WITH KINETIC ENERGY:    0.102754



           ITERATION NUMBER 14 :
           ---------------------

           BAND ENERGY          =     -17.2063933638   -1.25291540
           HXC  CORRECTION      =    6484.7542460365  -60.48006129
           -------------------------------------------------------
           KINETIC  ENERGY      =     488.2668002999   -0.28955027
           IONIC    ENERGY      =   -6413.3486162486   58.76514233
           NONLOCAL ENERGY      =    -576.8788234516    0.75155384
           HARTREE  ENERGY      =    3311.6181131117  -48.13829829
           EXCHANGE CORRELATION =     -97.5192976061   -0.24806998
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0008503066   -0.00072979
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -548.8803801754   10.84041272
           TOTAL ENERGY         =    -548.8808053287   10.84004783
  time for potential mixing  521.517757415771484
 642  SCFLOOP # H*Psi  AFTER ITERATION 14
 525.132481813430786  SCFLOOP TIME  BEFORE ITERATION 15

  MAX AND MIN OF POTENTIAL     3.8406   -1.2831
  MAX AND MIN COMPLEX COMPONENT     0.10E-14 -0.12E-14

 after   3 iter., residual error = 0.732364E-03
 after   3 iter., residual error = 0.808734E-03
 after   3 iter., residual error = 0.862225E-03
 after   3 iter., residual error = 0.103979E-02
 after   3 iter., residual error = 0.913702E-03
 after   3 iter., residual error = 0.103611E-02
 after   3 iter., residual error = 0.130808E-02
 after   3 iter., residual error = 0.119773E-02
 after   3 iter., residual error = 0.163595E-02
 after   4 iter., residual error = 0.241068E-02

 The Fermi level (includes vxc(0)) is   -0.52620826 Ry

 vxc0(1)=   -0.62615874 Ry
 k-point:  1
    -1.232    -1.189    -1.188    -1.115    -1.060    -1.049    -1.037
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.015    -0.991    -0.968    -0.964    -0.939    -0.930    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.889    -0.882    -0.881    -0.872    -0.864    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.855    -0.786    -0.786    -0.786    -0.726    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.723    -0.720    -0.716    -0.707    -0.696    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.683    -0.678    -0.651    -0.637    -0.634    -0.629    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.603    -0.588    -0.586    -0.585    -0.585    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.558    -0.549    -0.527    -0.510    -0.509    -0.494
    (1.000)   (1.000)   (1.001)   (0.497)   (0.000)   (0.000)   (0.000)  
    -0.494    -0.452    -0.409    -0.287    -0.267     0.042     0.061
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.166     0.215     0.292     0.320     0.382     0.476
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.191    -1.178    -1.142    -1.090    -1.080    -1.034    -1.026
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.014    -0.980    -0.971    -0.939    -0.934    -0.924    -0.919
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.869    -0.850    -0.850    -0.847    -0.843    -0.842
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.830    -0.813    -0.805    -0.762    -0.761    -0.753    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.714    -0.712    -0.709    -0.706    -0.698    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.678    -0.676    -0.664    -0.659    -0.655    -0.644
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.639    -0.626    -0.604    -0.604    -0.595    -0.584    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.569    -0.548    -0.515    -0.512    -0.510    -0.498
    (1.000)   (1.000)   (1.002)   (0.005)   (0.001)   (0.000)   (0.000)  
    -0.469    -0.367    -0.308    -0.181    -0.145     0.069     0.089
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.108     0.209     0.244     0.271     0.339     0.377
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.169    -1.165    -1.113    -1.061    -1.056    -1.045    -1.029
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.005    -0.961    -0.957    -0.915    -0.896    -0.894    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.867    -0.843    -0.840    -0.838    -0.830    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.766    -0.762    -0.756    -0.740    -0.726    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.717    -0.716    -0.711    -0.701    -0.700    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.692    -0.687    -0.682    -0.675    -0.659    -0.656    -0.641
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.637    -0.614    -0.604    -0.599    -0.569    -0.569    -0.567
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.558    -0.546    -0.528    -0.516    -0.513    -0.510    -0.466
    (1.000)   (1.005)   (0.629)   (0.006)   (0.001)   (0.000)   (0.000)  
    -0.386    -0.288    -0.187    -0.182    -0.051    -0.008     0.004
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.052     0.095     0.168     0.183     0.200     0.255
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.174    -1.171    -1.098    -1.077    -1.051    -1.051    -1.002
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.994    -0.953    -0.941    -0.888    -0.885    -0.881    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.847    -0.838    -0.835    -0.820    -0.796    -0.774
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.755    -0.752    -0.745    -0.740    -0.739    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.724    -0.716    -0.714    -0.699    -0.698    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.672    -0.667    -0.662    -0.636    -0.621    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.589    -0.573    -0.573    -0.555    -0.551    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.047)  
    -0.524    -0.522    -0.499    -0.456    -0.454    -0.429    -0.428
    (0.247)   (0.128)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.366    -0.348    -0.254    -0.249    -0.097    -0.083    -0.073
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.021     0.085     0.096
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.148    -1.138    -1.131    -1.072    -1.070    -1.065    -1.054
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.015    -0.975    -0.966    -0.942    -0.908    -0.900    -0.880
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.834    -0.827    -0.825    -0.825    -0.818    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.817    -0.799    -0.792    -0.782    -0.782    -0.742    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.728    -0.721    -0.711    -0.711    -0.711    -0.710
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.691    -0.688    -0.671    -0.646    -0.645    -0.642
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.616    -0.613    -0.602    -0.594    -0.593    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.562    -0.552    -0.515    -0.514    -0.507    -0.452
    (1.000)   (1.000)   (1.000)   (0.003)   (0.001)   (0.000)   (0.000)  
    -0.397    -0.297    -0.232    -0.108    -0.062     0.122     0.127
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.141     0.158     0.249     0.314     0.335     0.404
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.137    -1.134    -1.113    -1.090    -1.066    -1.046    -1.035
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.987    -0.984    -0.969    -0.914    -0.862    -0.859    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.840    -0.840    -0.817    -0.815    -0.811    -0.810    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.781    -0.780    -0.766    -0.763    -0.758    -0.756
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.737    -0.715    -0.714    -0.711    -0.697    -0.689
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.671    -0.667    -0.649    -0.648    -0.646    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.626    -0.612    -0.612    -0.590    -0.578    -0.576    -0.549
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.545    -0.541    -0.524    -0.520    -0.498    -0.444    -0.379
    (1.011)   (1.038)   (0.238)   (0.045)   (0.000)   (0.000)   (0.000)  
    -0.305    -0.210    -0.138    -0.121    -0.003     0.045     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.157     0.211     0.225     0.255
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.153    -1.151    -1.110    -1.106    -1.062    -1.051    -0.998
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.982    -0.974    -0.966    -0.864    -0.863    -0.847    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.836    -0.821    -0.818    -0.808    -0.803    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.784    -0.783    -0.769    -0.769    -0.762    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.735    -0.733    -0.703    -0.701    -0.693    -0.683    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.655    -0.646    -0.639    -0.639    -0.617    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.602    -0.583    -0.579    -0.568    -0.549    -0.549    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.001)   (0.401)  
    -0.515    -0.509    -0.445    -0.397    -0.396    -0.370    -0.339
    (0.003)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.264    -0.243    -0.193    -0.188    -0.082    -0.055    -0.037
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.022
    (0.000)   (
 k-point:  8
    -1.138    -1.138    -1.136    -1.130    -1.040    -1.027    -1.012
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.992    -0.982    -0.926    -0.895    -0.860    -0.858    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.832    -0.832    -0.830    -0.823    -0.818    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.796    -0.788    -0.787    -0.773    -0.745    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.729    -0.726    -0.703    -0.697    -0.683    -0.677    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.652    -0.638    -0.638    -0.619    -0.618    -0.610    -0.603
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.589    -0.589    -0.554    -0.554    -0.546    -0.544
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.004)   (1.013)  
    -0.536    -0.519    -0.517    -0.477    -0.417    -0.347    -0.275
    (1.082)   (0.029)   (0.014)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.199    -0.124    -0.111    -0.022     0.049     0.102     0.165
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.244     0.272     0.332     0.343
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.157    -1.157    -1.154    -1.153    -1.031    -1.025    -0.991
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.985    -0.954    -0.929    -0.873    -0.872    -0.857    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.845    -0.844    -0.842    -0.829    -0.827    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.801    -0.797    -0.787    -0.785    -0.732    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.690    -0.678    -0.677    -0.669    -0.659    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.613    -0.608    -0.604    -0.603    -0.575    -0.575
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.567    -0.562    -0.550    -0.544    -0.536    -0.535    -0.507
    (1.000)   (1.000)   (1.000)   (1.016)   (1.083)   (1.068)   (0.000)  
    -0.493    -0.480    -0.383    -0.330    -0.330    -0.281    -0.210
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.158    -0.138    -0.109    -0.086    -0.037     0.014     0.043
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.089
    (0.000)   (
 k-point: 10
    -1.185    -1.185    -1.167    -1.167    -1.028    -1.024    -0.991
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.991    -0.898    -0.897    -0.894    -0.871    -0.867    -0.866
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.864    -0.864    -0.861    -0.843    -0.842    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.812    -0.812    -0.802    -0.797    -0.711    -0.700
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.687    -0.655    -0.655    -0.599    -0.594    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.577    -0.570    -0.570    -0.563    -0.553    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.538    -0.523    -0.522    -0.520    -0.507    -0.459    -0.445
    (1.076)   (0.142)   (0.131)   (0.056)   (0.000)   (0.000)   (0.000)  
    -0.432    -0.290    -0.228    -0.161    -0.073    -0.008     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.069     0.132     0.148     0.221     0.237
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1003.7498    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1500
 LARGEST POTENTIAL DIFFERENCE:  1.96672    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 15 :
           ---------------------

           BAND ENERGY          =     -16.1114368360    1.09495653
           HXC  CORRECTION      =    6599.1463491864  114.39210315
           -------------------------------------------------------
           KINETIC  ENERGY      =     488.0458029323   -0.22099737
           IONIC    ENERGY      =   -6526.4146840522  ************
           NONLOCAL ENERGY      =    -576.8889049024   -0.01008145
           HARTREE  ENERGY      =    3416.2020376420  104.58392453
           EXCHANGE CORRELATION =     -97.2219463582    0.29735125
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0008514840    0.00170179
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -557.2954001239   -8.41501995
           TOTAL ENERGY         =    -557.2949743819   -8.41416905
  time for potential mixing  553.786257743835449
 683  SCFLOOP # H*Psi  AFTER ITERATION 15
 557.400983810424805  SCFLOOP TIME  BEFORE ITERATION 16

  MAX AND MIN OF POTENTIAL     3.8283   -1.3007
  MAX AND MIN COMPLEX COMPONENT     0.98E-15 -0.11E-14

 after   3 iter., residual error = 0.141644E-03
 after   3 iter., residual error = 0.193713E-03
 after   3 iter., residual error = 0.217283E-03
 after   3 iter., residual error = 0.311249E-03
 after   3 iter., residual error = 0.201648E-03
 after   3 iter., residual error = 0.277685E-03
 after   3 iter., residual error = 0.381516E-03
 after   3 iter., residual error = 0.318117E-03
 after   3 iter., residual error = 0.418411E-03
 after   5 iter., residual error = 0.595215E-03

 The Fermi level (includes vxc(0)) is   -0.51824553 Ry

 vxc0(1)=   -0.62491977 Ry
 k-point:  1
    -1.246    -1.205    -1.203    -1.130    -1.075    -1.066    -1.055
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.029    -0.994    -0.974    -0.961    -0.951    -0.948    -0.927
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.892    -0.889    -0.888    -0.887    -0.883    -0.847    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.842    -0.801    -0.763    -0.763    -0.740    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.720    -0.715    -0.714    -0.686    -0.686    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.674    -0.653    -0.651    -0.629    -0.615    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.605    -0.598    -0.586    -0.575    -0.571    -0.570    -0.564
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.545    -0.536    -0.517    -0.510    -0.501    -0.500    -0.500
    (1.000)   (1.013)   (0.325)   (0.024)   (0.000)   (0.000)   (0.000)  
    -0.499    -0.451    -0.410    -0.278    -0.261     0.046     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.169     0.205     0.296     0.304     0.370     0.471
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.205    -1.193    -1.159    -1.105    -1.097    -1.052    -1.044
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.030    -0.996    -0.983    -0.946    -0.937    -0.931    -0.923
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.871    -0.853    -0.852    -0.847    -0.833    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.804    -0.802    -0.773    -0.748    -0.742    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.704    -0.703    -0.703    -0.694    -0.694    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.681    -0.672    -0.667    -0.649    -0.633    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.620    -0.605    -0.588    -0.581    -0.565    -0.554
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.548    -0.532    -0.519    -0.513    -0.500    -0.492
    (1.000)   (1.000)   (1.056)   (0.521)   (0.071)   (0.000)   (0.000)  
    -0.466    -0.365    -0.308    -0.173    -0.142     0.051     0.093
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.113     0.212     0.231     0.263     0.343     0.380
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.185    -1.181    -1.130    -1.078    -1.074    -1.061    -1.046
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.022    -0.978    -0.974    -0.933    -0.908    -0.890    -0.890
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.861    -0.856    -0.845    -0.816    -0.815    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.773    -0.761    -0.755    -0.734    -0.728    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.708    -0.703    -0.703    -0.697    -0.694    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.685    -0.666    -0.662    -0.651    -0.648    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.611    -0.582    -0.573    -0.561    -0.561    -0.549
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.544    -0.542    -0.519    -0.512    -0.510    -0.503    -0.463
    (1.000)   (1.000)   (0.442)   (0.061)   (0.020)   (0.000)   (0.000)  
    -0.384    -0.288    -0.193    -0.186    -0.047    -0.022     0.011
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.056     0.101     0.166     0.185     0.203     0.256
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.190    -1.187    -1.115    -1.094    -1.068    -1.068    -1.020
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.012    -0.971    -0.959    -0.894    -0.887    -0.877    -0.876
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.845    -0.838    -0.838    -0.829    -0.804    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.755    -0.750    -0.749    -0.747    -0.732    -0.727    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.714    -0.712    -0.708    -0.697    -0.696    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.660    -0.658    -0.655    -0.628    -0.618    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.571    -0.559    -0.558    -0.537    -0.537    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.007)   (1.009)   (1.062)  
    -0.517    -0.517    -0.504    -0.459    -0.453    -0.419    -0.419
    (0.295)   (0.290)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.365    -0.346    -0.245    -0.243    -0.108    -0.069    -0.061
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.051     0.079     0.089
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.162    -1.154    -1.148    -1.088    -1.087    -1.082    -1.071
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.033    -0.991    -0.983    -0.960    -0.916    -0.896    -0.882
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.838    -0.838    -0.833    -0.825    -0.820    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.788    -0.785    -0.769    -0.764    -0.755    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.742    -0.731    -0.722    -0.714    -0.712    -0.688    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.679    -0.670    -0.657    -0.644    -0.643    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.607    -0.598    -0.597    -0.581    -0.579    -0.576
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.556    -0.539    -0.505    -0.504    -0.504    -0.449
    (1.000)   (1.000)   (1.003)   (0.001)   (0.001)   (0.000)   (0.000)  
    -0.395    -0.294    -0.230    -0.101    -0.060     0.109     0.113
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.142     0.161     0.252     0.308     0.327     0.408
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.154    -1.150    -1.130    -1.106    -1.083    -1.063    -1.052
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.004    -1.001    -0.985    -0.930    -0.867    -0.863    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.833    -0.818    -0.813    -0.804    -0.802    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.776    -0.772    -0.768    -0.755    -0.745    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.743    -0.743    -0.718    -0.708    -0.698    -0.683    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.658    -0.652    -0.641    -0.636    -0.636    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.592    -0.589    -0.584    -0.562    -0.561    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.538    -0.510    -0.509    -0.494    -0.441    -0.375
    (1.000)   (1.006)   (0.021)   (0.014)   (0.000)   (0.000)   (0.000)  
    -0.303    -0.209    -0.151    -0.120     0.001     0.033     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.100     0.162     0.210     0.226     0.254
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.170    -1.168    -1.126    -1.122    -1.078    -1.068    -1.015
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.000    -0.991    -0.983    -0.863    -0.863    -0.845    -0.845
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.831    -0.821    -0.816    -0.811    -0.804    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.784    -0.776    -0.772    -0.758    -0.748    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.722    -0.691    -0.678    -0.678    -0.674    -0.657
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.644    -0.642    -0.640    -0.630    -0.615    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.591    -0.566    -0.559    -0.555    -0.538    -0.536    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.005)   (1.013)   (1.043)  
    -0.501    -0.500    -0.458    -0.403    -0.392    -0.363    -0.337
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.262    -0.246    -0.183    -0.176    -0.089    -0.067    -0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.012
    (0.000)   (
 k-point:  8
    -1.156    -1.154    -1.153    -1.147    -1.057    -1.044    -1.028
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.009    -1.000    -0.943    -0.912    -0.866    -0.859    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.833    -0.826    -0.825    -0.823    -0.808    -0.806    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.798    -0.788    -0.785    -0.784    -0.768    -0.739    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.711    -0.709    -0.702    -0.692    -0.682    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.646    -0.606    -0.606    -0.605    -0.593    -0.593    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.566    -0.564    -0.558    -0.557    -0.552    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.533    -0.507    -0.506    -0.474    -0.414    -0.345    -0.273
    (1.036)   (0.003)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.197    -0.140    -0.109    -0.020     0.038     0.102     0.167
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.225     0.273     0.326     0.336
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.173    -1.173    -1.171    -1.170    -1.049    -1.043    -1.008
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.003    -0.971    -0.945    -0.872    -0.869    -0.852    -0.851
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.844    -0.838    -0.836    -0.825    -0.824    -0.819
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.789    -0.787    -0.778    -0.774    -0.731    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.692    -0.681    -0.674    -0.663    -0.662    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.593    -0.592    -0.588    -0.586    -0.569    -0.569
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.551    -0.541    -0.535    -0.531    -0.519    -0.497
    (1.000)   (1.000)   (1.001)   (1.024)   (1.065)   (0.511)   (0.000)  
    -0.487    -0.485    -0.389    -0.343    -0.325    -0.275    -0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.137    -0.100    -0.075    -0.038     0.008     0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.092
    (0.000)   (
 k-point: 10
    -1.201    -1.201    -1.185    -1.184    -1.045    -1.042    -1.009
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.009    -0.910    -0.885    -0.882    -0.882    -0.875    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.860    -0.856    -0.854    -0.851    -0.847    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.804    -0.798    -0.797    -0.797    -0.704    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.678    -0.666    -0.665    -0.602    -0.592    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.561    -0.552    -0.548    -0.548    -0.547    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.009)  
    -0.521    -0.521    -0.514    -0.492    -0.473    -0.456    -0.453
    (0.720)   (0.684)   (0.103)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.442    -0.295    -0.223    -0.158    -0.074    -0.014     0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.067     0.118     0.150     0.220     0.221
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1008.3998    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1244
 LARGEST POTENTIAL DIFFERENCE:  3.57593    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 16 :
           ---------------------

           BAND ENERGY          =     -16.0662188905    0.04521795
           HXC  CORRECTION      =    6730.0885445295  130.94219534
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.2439371057   -1.80186583
           IONIC    ENERGY      =   -6657.9055655270  ************
           NONLOCAL ENERGY      =    -574.4931349986    2.39576990
           HARTREE  ENERGY      =    3553.8453195637  137.64328192
           EXCHANGE CORRELATION =     -96.9897223615    0.23222400
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0002694429   -0.00058204
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -550.3171626236    6.97823750
           TOTAL ENERGY         =    -550.3170279022    6.97794648
  time for potential mixing  586.771055459976196
 725  SCFLOOP # H*Psi  AFTER ITERATION 16
 590.385779976844788  SCFLOOP TIME  BEFORE ITERATION 17

  MAX AND MIN OF POTENTIAL     3.8328   -1.3209
  MAX AND MIN COMPLEX COMPONENT     0.98E-15 -0.12E-14

 after   3 iter., residual error = 0.864796E-04
 after   3 iter., residual error = 0.956065E-04
 after   3 iter., residual error = 0.102207E-03
 after   3 iter., residual error = 0.118596E-03
 after   3 iter., residual error = 0.106499E-03
 after   3 iter., residual error = 0.120016E-03
 after   3 iter., residual error = 0.147661E-03
 after   3 iter., residual error = 0.131386E-03
 after   3 iter., residual error = 0.163607E-03
 after   3 iter., residual error = 0.392363E-03

 The Fermi level (includes vxc(0)) is   -0.51551296 Ry

 vxc0(1)=   -0.62548547 Ry
 k-point:  1
    -1.262    -1.230    -1.229    -1.158    -1.095    -1.087    -1.084
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.045    -1.015    -0.991    -0.977    -0.964    -0.957    -0.956
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.900    -0.898    -0.888    -0.882    -0.839    -0.839
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.837    -0.837    -0.811    -0.761    -0.760    -0.752    -0.748
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.730    -0.711    -0.711    -0.691    -0.681    -0.679
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.668    -0.662    -0.660    -0.626    -0.610    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.595    -0.584    -0.570    -0.570    -0.569    -0.560
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.533    -0.512    -0.505    -0.499    -0.498    -0.496
    (1.000)   (1.013)   (0.154)   (0.007)   (0.000)   (0.000)   (0.000)  
    -0.496    -0.450    -0.412    -0.275    -0.258     0.046     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.166     0.196     0.288     0.296     0.354     0.468
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.222    -1.219    -1.185    -1.131    -1.122    -1.080    -1.072
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.055    -1.023    -0.998    -0.971    -0.966    -0.927    -0.920
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.885    -0.876    -0.856    -0.855    -0.852    -0.839    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.820    -0.798    -0.796    -0.784    -0.749    -0.740    -0.740
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.708    -0.700    -0.698    -0.694    -0.693    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.678    -0.667    -0.663    -0.649    -0.626    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.616    -0.606    -0.585    -0.578    -0.563    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.544    -0.527    -0.517    -0.511    -0.496    -0.488
    (1.000)   (1.000)   (1.077)   (0.579)   (0.120)   (0.000)   (0.000)  
    -0.467    -0.366    -0.310    -0.170    -0.140     0.033     0.093
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.113     0.210     0.223     0.255     0.343     0.380
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.211    -1.204    -1.157    -1.103    -1.102    -1.085    -1.075
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.045    -1.005    -1.002    -0.961    -0.920    -0.890    -0.890
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.862    -0.852    -0.849    -0.810    -0.808    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.792    -0.779    -0.758    -0.753    -0.741    -0.733    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.712    -0.701    -0.701    -0.696    -0.689    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.679    -0.659    -0.655    -0.647    -0.644    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.613    -0.609    -0.581    -0.570    -0.561    -0.561    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.539    -0.537    -0.516    -0.511    -0.506    -0.498    -0.463
    (1.000)   (1.002)   (0.422)   (0.084)   (0.010)   (0.000)   (0.000)  
    -0.385    -0.291    -0.206    -0.188    -0.048    -0.033     0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.057     0.103     0.164     0.184     0.203     0.255
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.215    -1.212    -1.143    -1.122    -1.095    -1.095    -1.045
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.035    -0.998    -0.986    -0.903    -0.893    -0.886    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.842    -0.842    -0.837    -0.826    -0.810    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.755    -0.747    -0.743    -0.736    -0.727    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.708    -0.707    -0.706    -0.694    -0.693    -0.678
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.656    -0.655    -0.653    -0.628    -0.619    -0.618
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.588    -0.569    -0.557    -0.556    -0.534    -0.533    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.009)   (1.017)   (1.042)  
    -0.514    -0.514    -0.512    -0.462    -0.452    -0.414    -0.413
    (0.292)   (0.285)   (0.139)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.365    -0.346    -0.240    -0.239    -0.123    -0.087    -0.060
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.057     0.075     0.084
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.181    -1.180    -1.174    -1.115    -1.114    -1.106    -1.097
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.060    -1.017    -1.006    -0.988    -0.928    -0.893    -0.882
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.847    -0.846    -0.839    -0.823    -0.821    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.783    -0.780    -0.777    -0.765    -0.752    -0.750
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.729    -0.721    -0.720    -0.718    -0.685    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.673    -0.665    -0.653    -0.643    -0.642    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.615    -0.607    -0.597    -0.596    -0.579    -0.578    -0.572
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.565    -0.555    -0.537    -0.504    -0.500    -0.500    -0.448
    (1.000)   (1.000)   (1.003)   (0.002)   (0.000)   (0.000)   (0.000)  
    -0.396    -0.295    -0.233    -0.099    -0.058     0.091     0.099
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.141     0.160     0.250     0.302     0.320     0.409
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.181    -1.174    -1.157    -1.132    -1.109    -1.091    -1.078
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.031    -1.028    -1.008    -0.954    -0.880    -0.866    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.841    -0.836    -0.819    -0.816    -0.805    -0.804    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.777    -0.772    -0.768    -0.761    -0.740    -0.740
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.739    -0.726    -0.712    -0.696    -0.679    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.655    -0.648    -0.640    -0.634    -0.634    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.592    -0.586    -0.583    -0.561    -0.560    -0.543
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.542    -0.537    -0.505    -0.505    -0.494    -0.441    -0.376
    (1.000)   (1.002)   (0.007)   (0.005)   (0.000)   (0.000)   (0.000)  
    -0.304    -0.212    -0.167    -0.122     0.002     0.023     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.102     0.161     0.207     0.223     0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.197    -1.194    -1.153    -1.148    -1.105    -1.095    -1.041
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.026    -1.017    -1.007    -0.874    -0.872    -0.850    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.833    -0.825    -0.815    -0.811    -0.810    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.788    -0.774    -0.767    -0.763    -0.742    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.718    -0.692    -0.674    -0.674    -0.673    -0.656
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.654    -0.644    -0.642    -0.638    -0.627    -0.618    -0.616
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.591    -0.563    -0.557    -0.552    -0.537    -0.532    -0.525
    (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.027)   (1.073)  
    -0.498    -0.497    -0.469    -0.411    -0.391    -0.361    -0.336
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.261    -0.248    -0.179    -0.170    -0.099    -0.079    -0.022
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.010
    (0.000)   (
 k-point:  8
    -1.183    -1.180    -1.179    -1.173    -1.082    -1.070    -1.054
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.036    -1.025    -0.973    -0.928    -0.876    -0.864    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.830    -0.828    -0.824    -0.801    -0.801    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.790    -0.784    -0.782    -0.781    -0.768    -0.740    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.714    -0.704    -0.704    -0.692    -0.686    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.646    -0.606    -0.602    -0.602    -0.590    -0.587    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.565    -0.563    -0.554    -0.554    -0.548    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.502    -0.501    -0.474    -0.414    -0.346    -0.273
    (1.005)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.198    -0.158    -0.109    -0.022     0.020     0.100     0.167
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.206     0.271     0.322     0.333
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.200    -1.199    -1.198    -1.196    -1.073    -1.067    -1.034
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.028    -0.996    -0.971    -0.879    -0.878    -0.866    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.846    -0.838    -0.836    -0.821    -0.820    -0.815
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.814    -0.786    -0.785    -0.776    -0.772    -0.734    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.698    -0.680    -0.673    -0.666    -0.665    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.588    -0.588    -0.584    -0.583    -0.566    -0.566
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.550    -0.549    -0.543    -0.531    -0.527    -0.514    -0.497
    (1.000)   (1.000)   (1.000)   (1.033)   (1.079)   (0.311)   (0.000)  
    -0.484    -0.483    -0.395    -0.357    -0.324    -0.275    -0.213
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.170    -0.137    -0.097    -0.071    -0.041     0.002     0.049
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.091
    (0.000)   (
 k-point: 10
    -1.226    -1.226    -1.211    -1.211    -1.070    -1.067    -1.031
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.030    -0.935    -0.913    -0.891    -0.890    -0.885    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.858    -0.856    -0.855    -0.852    -0.848    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.804    -0.800    -0.793    -0.793    -0.704    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.678    -0.674    -0.674    -0.610    -0.603    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.560    -0.550    -0.547    -0.540    -0.539    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.010)  
    -0.520    -0.519    -0.504    -0.484    -0.468    -0.454    -0.453
    (0.802)   (0.765)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.452    -0.298    -0.222    -0.159    -0.076    -0.026     0.014
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060     0.107     0.149     0.210     0.220
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1016.4965    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1230
 LARGEST POTENTIAL DIFFERENCE:  3.93605    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 17 :
           ---------------------

           BAND ENERGY          =     -16.5514302679   -0.48521138
           HXC  CORRECTION      =    6756.6902479865   26.60170346
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.6956483028    0.45171120
           IONIC    ENERGY      =   -6684.8822781292  -26.97671260
           NONLOCAL ENERGY      =    -575.0550484280   -0.56191343
           HARTREE  ENERGY      =    3584.6145672975   30.76924773
           EXCHANGE CORRELATION =     -97.0400392024   -0.05031684
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0000397866   -0.00022966
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -546.6852613934    3.63190123
           TOTAL ENERGY         =    -546.6852415001    3.63178640
  time for potential mixing  618.622957229614258
 765  SCFLOOP # H*Psi  AFTER ITERATION 17
 622.237681746482849  SCFLOOP TIME  BEFORE ITERATION 18

  MAX AND MIN OF POTENTIAL     3.8217   -1.2916
  MAX AND MIN COMPLEX COMPONENT     0.10E-14 -0.12E-14

 after   3 iter., residual error = 0.830382E-04
 after   3 iter., residual error = 0.835138E-04
 after   3 iter., residual error = 0.866595E-04
 after   3 iter., residual error = 0.887416E-04
 after   3 iter., residual error = 0.973009E-04
 after   3 iter., residual error = 0.105472E-03
 after   3 iter., residual error = 0.119165E-03
 after   3 iter., residual error = 0.118877E-03
 after   3 iter., residual error = 0.145978E-03
 after   3 iter., residual error = 0.286467E-03

 The Fermi level (includes vxc(0)) is   -0.52209994 Ry

 vxc0(1)=   -0.62538961 Ry
 k-point:  1
    -1.239    -1.197    -1.195    -1.122    -1.070    -1.060    -1.046
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.024    -0.990    -0.968    -0.962    -0.944    -0.940    -0.918
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.890    -0.890    -0.888    -0.880    -0.850    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.845    -0.800    -0.767    -0.767    -0.741    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.721    -0.718    -0.717    -0.689    -0.689    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.676    -0.654    -0.653    -0.631    -0.618    -0.613
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.608    -0.601    -0.588    -0.578    -0.575    -0.574    -0.567
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.540    -0.522    -0.514    -0.505    -0.504    -0.504
    (1.000)   (1.014)   (0.383)   (0.025)   (0.000)   (0.000)   (0.000)  
    -0.503    -0.453    -0.411    -0.280    -0.263     0.044     0.065
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.168     0.207     0.294     0.306     0.356     0.467
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.197    -1.185    -1.150    -1.097    -1.090    -1.043    -1.037
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.023    -0.988    -0.980    -0.938    -0.933    -0.928    -0.924
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.872    -0.854    -0.853    -0.847    -0.833    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.830    -0.806    -0.804    -0.772    -0.750    -0.746    -0.734
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.707    -0.706    -0.705    -0.697    -0.697    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.683    -0.675    -0.670    -0.651    -0.636    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.624    -0.607    -0.592    -0.585    -0.569    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.552    -0.535    -0.523    -0.516    -0.504    -0.496
    (1.000)   (1.000)   (1.059)   (0.509)   (0.064)   (0.000)   (0.000)  
    -0.468    -0.367    -0.308    -0.175    -0.143     0.052     0.091
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.111     0.209     0.233     0.260     0.340     0.366
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.177    -1.173    -1.122    -1.070    -1.065    -1.054    -1.038
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.015    -0.970    -0.966    -0.925    -0.906    -0.891    -0.891
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.863    -0.857    -0.845    -0.819    -0.818    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.773    -0.763    -0.757    -0.736    -0.729    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.713    -0.709    -0.706    -0.705    -0.699    -0.697    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.688    -0.668    -0.665    -0.654    -0.651    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.614    -0.586    -0.577    -0.565    -0.565    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.548    -0.546    -0.522    -0.516    -0.514    -0.506    -0.465
    (1.000)   (1.001)   (0.423)   (0.060)   (0.021)   (0.000)   (0.000)  
    -0.385    -0.288    -0.189    -0.187    -0.049    -0.020     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.053     0.100     0.165     0.182     0.200     0.252
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.181    -1.179    -1.107    -1.086    -1.060    -1.060    -1.012
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.005    -0.963    -0.951    -0.894    -0.887    -0.877    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.846    -0.839    -0.835    -0.830    -0.804    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.757    -0.752    -0.751    -0.748    -0.733    -0.730    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.717    -0.714    -0.710    -0.701    -0.700    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.663    -0.661    -0.658    -0.630    -0.620    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.574    -0.563    -0.562    -0.541    -0.541    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.008)   (1.010)   (1.074)  
    -0.521    -0.521    -0.504    -0.459    -0.455    -0.422    -0.422
    (0.319)   (0.313)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.366    -0.348    -0.247    -0.245    -0.106    -0.080    -0.065
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.061     0.077     0.086
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.155    -1.145    -1.140    -1.080    -1.079    -1.074    -1.063
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.025    -0.984    -0.976    -0.952    -0.913    -0.897    -0.882
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.839    -0.839    -0.834    -0.827    -0.821    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.790    -0.787    -0.771    -0.767    -0.757    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.743    -0.734    -0.724    -0.716    -0.713    -0.692    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.683    -0.683    -0.672    -0.660    -0.648    -0.646    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.609    -0.602    -0.601    -0.584    -0.583    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.560    -0.542    -0.509    -0.508    -0.506    -0.451
    (1.000)   (1.000)   (1.004)   (0.001)   (0.001)   (0.000)   (0.000)  
    -0.396    -0.296    -0.231    -0.103    -0.061     0.111     0.117
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.141     0.159     0.249     0.303     0.321     0.405
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.145    -1.142    -1.122    -1.099    -1.075    -1.055    -1.045
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.996    -0.993    -0.979    -0.923    -0.866    -0.864    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.837    -0.834    -0.819    -0.815    -0.805    -0.804    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.777    -0.774    -0.769    -0.756    -0.748    -0.748
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.745    -0.745    -0.719    -0.709    -0.700    -0.685    -0.679
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.661    -0.656    -0.644    -0.640    -0.640    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.596    -0.593    -0.587    -0.565    -0.565    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.551    -0.540    -0.514    -0.513    -0.497    -0.443    -0.377
    (1.000)   (1.012)   (0.021)   (0.014)   (0.000)   (0.000)   (0.000)  
    -0.304    -0.210    -0.146    -0.121     0.000     0.031     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.098     0.154     0.209     0.219     0.249
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.162    -1.159    -1.118    -1.114    -1.070    -1.060    -1.007
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.993    -0.984    -0.977    -0.864    -0.863    -0.847    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.832    -0.822    -0.817    -0.811    -0.806    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.783    -0.778    -0.773    -0.759    -0.751    -0.748
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.728    -0.724    -0.694    -0.682    -0.682    -0.677    -0.661
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.646    -0.644    -0.643    -0.633    -0.618    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.569    -0.563    -0.558    -0.541    -0.539    -0.528
    (1.000)   (1.000)   (1.000)   (1.000)   (1.008)   (1.017)   (0.963)  
    -0.506    -0.504    -0.457    -0.402    -0.394    -0.365    -0.338
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.264    -0.247    -0.185    -0.178    -0.088    -0.069    -0.028
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.015
    (0.000)   (
 k-point:  8
    -1.147    -1.146    -1.144    -1.138    -1.050    -1.037    -1.019
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.001    -0.993    -0.934    -0.908    -0.865    -0.860    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.828    -0.827    -0.825    -0.810    -0.808    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.801    -0.791    -0.786    -0.786    -0.770    -0.741    -0.720
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.713    -0.711    -0.702    -0.694    -0.684    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.648    -0.610    -0.610    -0.607    -0.597    -0.596    -0.592
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.569    -0.568    -0.562    -0.560    -0.556    -0.556
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.511    -0.510    -0.475    -0.415    -0.346    -0.274
    (1.068)   (0.003)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.198    -0.138    -0.110    -0.021     0.043     0.102     0.167
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.216     0.271     0.322     0.332
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.165    -1.165    -1.163    -1.162    -1.042    -1.036    -1.001
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.997    -0.964    -0.938    -0.872    -0.869    -0.852    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.845    -0.840    -0.838    -0.827    -0.825    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.820    -0.792    -0.789    -0.780    -0.777    -0.732    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.695    -0.694    -0.683    -0.678    -0.665    -0.663    -0.612
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.596    -0.596    -0.592    -0.590    -0.573    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.555    -0.543    -0.538    -0.534    -0.523    -0.498
    (1.000)   (1.000)   (1.003)   (1.032)   (1.073)   (0.476)   (0.000)  
    -0.491    -0.489    -0.388    -0.338    -0.326    -0.276    -0.212
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.138    -0.102    -0.077    -0.039     0.005     0.042
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.088
    (0.000)   (
 k-point: 10
    -1.193    -1.192    -1.176    -1.176    -1.039    -1.036    -1.004
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.004    -0.903    -0.886    -0.882    -0.876    -0.873    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.862    -0.857    -0.856    -0.850    -0.847    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.805    -0.801    -0.800    -0.799    -0.707    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.681    -0.667    -0.666    -0.603    -0.594    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.565    -0.556    -0.552    -0.551    -0.550    -0.541
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.009)  
    -0.526    -0.525    -0.517    -0.497    -0.478    -0.462    -0.458
    (0.750)   (0.714)   (0.066)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.439    -0.294    -0.224    -0.158    -0.074    -0.011     0.028
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.068     0.120     0.150     0.220     0.221
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1006.6422    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1214
 LARGEST POTENTIAL DIFFERENCE:  3.49119    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 18 :
           ---------------------

           BAND ENERGY          =     -16.0297223902    0.52170788
           HXC  CORRECTION      =    6723.8335413992  -32.85670659
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.8249436709    0.12929537
           IONIC    ENERGY      =   -6651.4018103912   33.48046774
           NONLOCAL ENERGY      =    -575.2863970691   -0.23134864
           HARTREE  ENERGY      =    3546.6482466357  -37.96632066
           EXCHANGE CORRELATION =     -97.0374556525    0.00258355
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0000878942    0.00004811
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -551.2705599865   -4.58529859
           TOTAL ENERGY         =    -551.2705160394   -4.58527454
  time for potential mixing  650.580838203430176
 805  SCFLOOP # H*Psi  AFTER ITERATION 18
 654.195566296577454  SCFLOOP TIME  BEFORE ITERATION 19

  MAX AND MIN OF POTENTIAL     3.8345   -1.2418
  MAX AND MIN COMPLEX COMPONENT     0.11E-14 -0.12E-14

 after   3 iter., residual error = 0.301659E-03
 after   3 iter., residual error = 0.306628E-03
 after   3 iter., residual error = 0.324333E-03
 after   3 iter., residual error = 0.348490E-03
 after   3 iter., residual error = 0.390434E-03
 after   3 iter., residual error = 0.434085E-03
 after   3 iter., residual error = 0.512706E-03
 after   3 iter., residual error = 0.575987E-03
 after   3 iter., residual error = 0.635915E-03
 after   5 iter., residual error = 0.752471E-03

 The Fermi level (includes vxc(0)) is   -0.52612184 Ry

 vxc0(1)=   -0.62524840 Ry
 k-point:  1
    -1.203    -1.146    -1.138    -1.065    -1.058    -1.035    -0.989
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.984    -0.982    -0.963    -0.921    -0.902    -0.902    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.899    -0.890    -0.883    -0.856    -0.853    -0.853    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.841    -0.795    -0.773    -0.773    -0.748    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.725    -0.725    -0.723    -0.696    -0.694    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.679    -0.664    -0.661    -0.631    -0.625    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.611    -0.605    -0.591    -0.584    -0.580    -0.578    -0.565
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.545    -0.521    -0.516    -0.513    -0.508    -0.507
    (1.001)   (1.010)   (0.076)   (0.008)   (0.001)   (0.000)   (0.000)  
    -0.507    -0.457    -0.407    -0.282    -0.265     0.039     0.059
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.165     0.222     0.293     0.335     0.368     0.464
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.159    -1.130    -1.095    -1.050    -1.048    -0.995    -0.989
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.978    -0.961    -0.939    -0.929    -0.927    -0.886    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.877    -0.872    -0.862    -0.858    -0.842    -0.835    -0.828
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.807    -0.806    -0.771    -0.755    -0.751    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.735    -0.713    -0.712    -0.709    -0.702    -0.702    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.692    -0.681    -0.675    -0.657    -0.636    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.619    -0.619    -0.597    -0.583    -0.573    -0.567
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.561    -0.547    -0.532    -0.532    -0.523    -0.505    -0.500
    (1.000)   (1.002)   (0.960)   (0.926)   (0.160)   (0.000)   (0.000)  
    -0.466    -0.369    -0.303    -0.177    -0.145     0.081     0.088
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.106     0.207     0.238     0.268     0.337     0.357
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.124    -1.122    -1.068    -1.021    -1.021    -1.004    -0.979
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.965    -0.923    -0.920    -0.904    -0.903    -0.888    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.868    -0.864    -0.859    -0.846    -0.817    -0.817    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.772    -0.768    -0.765    -0.741    -0.739    -0.736
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.717    -0.715    -0.711    -0.706    -0.706    -0.699
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.687    -0.670    -0.664    -0.658    -0.656    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.615    -0.588    -0.578    -0.578    -0.572    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.540    -0.530    -0.528    -0.514    -0.506    -0.465
    (1.000)   (1.054)   (0.760)   (0.612)   (0.001)   (0.000)   (0.000)  
    -0.382    -0.283    -0.182    -0.162    -0.046    -0.010     0.008
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.049     0.101     0.166     0.178     0.196     0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.129    -1.127    -1.051    -1.031    -1.007    -1.006    -0.965
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.965    -0.921    -0.916    -0.887    -0.882    -0.880    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.851    -0.849    -0.838    -0.829    -0.815    -0.803    -0.763
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.760    -0.758    -0.744    -0.738    -0.734    -0.732
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.724    -0.723    -0.713    -0.703    -0.701    -0.672
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.666    -0.665    -0.658    -0.631    -0.622    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.574    -0.570    -0.565    -0.542    -0.540    -0.533
    (1.000)   (1.000)   (1.000)   (1.000)   (1.031)   (1.053)   (1.010)  
    -0.525    -0.525    -0.499    -0.462    -0.454    -0.425    -0.425
    (0.272)   (0.266)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.365    -0.350    -0.252    -0.251    -0.085    -0.067    -0.058
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.052     0.074     0.084
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.115    -1.086    -1.086    -1.030    -1.025    -1.025    -1.011
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.977    -0.944    -0.929    -0.904    -0.899    -0.895    -0.877
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.851    -0.850    -0.842    -0.839    -0.830    -0.823    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.789    -0.787    -0.775    -0.772    -0.761    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.744    -0.728    -0.724    -0.719    -0.697    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.676    -0.671    -0.662    -0.660    -0.658    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.619    -0.614    -0.607    -0.589    -0.587    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.568    -0.542    -0.513    -0.512    -0.506    -0.453
    (1.000)   (1.000)   (1.028)   (0.001)   (0.001)   (0.000)   (0.000)  
    -0.393    -0.297    -0.226    -0.105    -0.063     0.127     0.142
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.146     0.168     0.248     0.304     0.320     0.399
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.091    -1.089    -1.067    -1.048    -1.023    -1.000    -0.995
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.946    -0.946    -0.940    -0.886    -0.873    -0.859    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.843    -0.824    -0.821    -0.812    -0.808    -0.802
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.779    -0.778    -0.772    -0.757    -0.753    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.751    -0.719    -0.714    -0.704    -0.689    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.656    -0.654    -0.654    -0.649    -0.641    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.596    -0.592    -0.584    -0.573    -0.573    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.541    -0.517    -0.517    -0.496    -0.442    -0.377
    (1.000)   (1.036)   (0.015)   (0.010)   (0.000)   (0.000)   (0.000)  
    -0.302    -0.207    -0.116    -0.114     0.001     0.036     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.154     0.208     0.217     0.246
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.107    -1.105    -1.063    -1.062    -1.019    -1.007    -0.959
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.948    -0.941    -0.937    -0.868    -0.864    -0.861    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.831    -0.824    -0.819    -0.813    -0.805    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.781    -0.781    -0.766    -0.760    -0.749    -0.748
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.725    -0.696    -0.690    -0.689    -0.680    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.647    -0.646    -0.642    -0.635    -0.621    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.572    -0.556    -0.550    -0.548    -0.545    -0.527
    (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.010)   (0.473)  
    -0.509    -0.509    -0.452    -0.401    -0.390    -0.360    -0.337
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.267    -0.250    -0.188    -0.183    -0.072    -0.056    -0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.008
    (0.000)   (
 k-point:  8
    -1.093    -1.091    -1.090    -1.084    -1.005    -0.991    -0.967
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.957    -0.954    -0.891    -0.875    -0.861    -0.860    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.835    -0.835    -0.831    -0.816    -0.811    -0.810
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.793    -0.788    -0.784    -0.767    -0.739    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.719    -0.718    -0.701    -0.691    -0.691    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.612    -0.604    -0.600    -0.600    -0.596    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.584    -0.581    -0.570    -0.570    -0.557    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.531    -0.515    -0.514    -0.473    -0.413    -0.344    -0.273
    (0.889)   (0.003)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.197    -0.108    -0.108    -0.018     0.070     0.117     0.166
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.230     0.268     0.318     0.327
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.112    -1.111    -1.108    -1.107    -1.000    -0.995    -0.964
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.963    -0.918    -0.895    -0.872    -0.866    -0.860    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.850    -0.846    -0.842    -0.828    -0.824    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.789    -0.786    -0.776    -0.773    -0.729    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.701    -0.700    -0.687    -0.681    -0.665    -0.664    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.605    -0.603    -0.597    -0.596    -0.596    -0.574    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.555    -0.543    -0.542    -0.537    -0.525    -0.499
    (1.000)   (1.000)   (1.019)   (1.033)   (1.083)   (0.268)   (0.000)  
    -0.498    -0.489    -0.386    -0.328    -0.312    -0.273    -0.208
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.164    -0.139    -0.103    -0.078    -0.031     0.011     0.042
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.091
    (0.000)   (
 k-point: 10
    -1.140    -1.139    -1.122    -1.121    -0.999    -0.997    -0.982
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.982    -0.890    -0.889    -0.880    -0.880    -0.878    -0.874
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.861    -0.836    -0.833    -0.828    -0.819    -0.808
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.801    -0.797    -0.795    -0.794    -0.709    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.680    -0.671    -0.670    -0.610    -0.603    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.568    -0.559    -0.557    -0.557    -0.554    -0.542
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.031)  
    -0.527    -0.526    -0.518    -0.502    -0.484    -0.470    -0.465
    (0.437)   (0.378)   (0.018)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.421    -0.291    -0.224    -0.152    -0.069     0.001     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.077     0.144     0.154     0.224     0.227
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   989.5150    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1092
 LARGEST POTENTIAL DIFFERENCE:  4.39692    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 19 :
           ---------------------

           BAND ENERGY          =     -15.2069214647    0.82280093
           HXC  CORRECTION      =    6807.4740134283   83.64047203
           -------------------------------------------------------
           KINETIC  ENERGY      =     487.1679778863    0.34303422
           IONIC    ENERGY      =   -6734.0897532206  -82.68794283
           NONLOCAL ENERGY      =    -575.7591595587   -0.47276249
           HARTREE  ENERGY      =    3632.8914426531   86.24319602
           EXCHANGE CORRELATION =     -97.0503244039   -0.01286875
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0005091616   -0.00059706
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -547.8582023521    3.41235763
           TOTAL ENERGY         =    -547.8584569329    3.41205911
  time for potential mixing  683.583541750907898
 847  SCFLOOP # H*Psi  AFTER ITERATION 19
 687.198268413543701  SCFLOOP TIME  BEFORE ITERATION 20

  MAX AND MIN OF POTENTIAL     3.8362   -1.2765
  MAX AND MIN COMPLEX COMPONENT     0.11E-14 -0.12E-14

 after   3 iter., residual error = 0.190484E-03
 after   3 iter., residual error = 0.202913E-03
 after   3 iter., residual error = 0.207807E-03
 after   3 iter., residual error = 0.248009E-03
 after   3 iter., residual error = 0.219298E-03
 after   3 iter., residual error = 0.251714E-03
 after   3 iter., residual error = 0.307185E-03
 after   3 iter., residual error = 0.281342E-03
 after   3 iter., residual error = 0.351821E-03
 after   4 iter., residual error = 0.315602E-03

 The Fermi level (includes vxc(0)) is   -0.51349412 Ry

 vxc0(1)=   -0.62477575 Ry
 k-point:  1
    -1.227    -1.183    -1.178    -1.106    -1.069    -1.056    -1.033
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.015    -0.984    -0.957    -0.955    -0.931    -0.930    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.906    -0.902    -0.893    -0.892    -0.874    -0.831    -0.831
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.829    -0.829    -0.809    -0.766    -0.764    -0.758    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.745    -0.736    -0.710    -0.709    -0.695    -0.683    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.663    -0.662    -0.661    -0.621    -0.608    -0.607
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.595    -0.594    -0.582    -0.573    -0.572    -0.562    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.540    -0.534    -0.509    -0.500    -0.500    -0.498    -0.492
    (1.000)   (1.003)   (0.094)   (0.001)   (0.001)   (0.000)   (0.000)  
    -0.491    -0.451    -0.408    -0.275    -0.259     0.038     0.058
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.164     0.208     0.292     0.313     0.350     0.461
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.185    -1.170    -1.136    -1.084    -1.081    -1.030    -1.027
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.013    -0.978    -0.975    -0.928    -0.925    -0.923    -0.915
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.886    -0.881    -0.862    -0.860    -0.848    -0.841    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.811    -0.792    -0.790    -0.785    -0.754    -0.747    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.714    -0.708    -0.706    -0.700    -0.688    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.675    -0.664    -0.659    -0.649    -0.616    -0.616
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.610    -0.608    -0.585    -0.575    -0.565    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.551    -0.541    -0.519    -0.516    -0.513    -0.490    -0.484
    (1.000)   (1.000)   (0.884)   (0.612)   (0.328)   (0.000)   (0.000)  
    -0.461    -0.365    -0.305    -0.170    -0.140     0.059     0.085
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.105     0.205     0.230     0.258     0.338     0.365
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.161    -1.158    -1.109    -1.058    -1.052    -1.044    -1.023
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.004    -0.959    -0.954    -0.915    -0.913    -0.896    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.877    -0.862    -0.849    -0.848    -0.803    -0.802    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.777    -0.757    -0.757    -0.748    -0.737    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.715    -0.706    -0.703    -0.694    -0.688    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.671    -0.650    -0.645    -0.645    -0.644    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.608    -0.582    -0.569    -0.569    -0.567    -0.546
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.529    -0.513    -0.512    -0.501    -0.491    -0.458
    (1.002)   (1.031)   (0.393)   (0.297)   (0.001)   (0.000)   (0.000)  
    -0.380    -0.283    -0.183    -0.182    -0.045    -0.021     0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.057     0.108     0.167     0.176     0.194     0.253
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.167    -1.165    -1.093    -1.072    -1.047    -1.046    -1.003
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.999    -0.953    -0.943    -0.901    -0.892    -0.884    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.843    -0.833    -0.832    -0.818    -0.805    -0.769
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.756    -0.752    -0.743    -0.739    -0.725    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.706    -0.706    -0.705    -0.691    -0.690    -0.671
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.654    -0.653    -0.648    -0.626    -0.618    -0.618
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.588    -0.564    -0.559    -0.556    -0.530    -0.526    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.022)   (1.070)   (1.074)  
    -0.513    -0.513    -0.503    -0.456    -0.453    -0.411    -0.410
    (0.380)   (0.362)   (0.006)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.362    -0.346    -0.237    -0.237    -0.104    -0.088    -0.056
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.053     0.074     0.083
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.142    -1.128    -1.126    -1.066    -1.066    -1.064    -1.050
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.014    -0.973    -0.965    -0.941    -0.910    -0.897    -0.884
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.858    -0.850    -0.843    -0.823    -0.822    -0.783
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.778    -0.777    -0.774    -0.765    -0.751    -0.750
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.749    -0.737    -0.727    -0.723    -0.718    -0.685    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.665    -0.656    -0.650    -0.649    -0.643    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.608    -0.606    -0.598    -0.581    -0.579    -0.563
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.559    -0.557    -0.532    -0.498    -0.496    -0.496    -0.446
    (1.000)   (1.000)   (1.011)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.390    -0.294    -0.227    -0.099    -0.059     0.118     0.120
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.139     0.156     0.246     0.299     0.315     0.403
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.130    -1.127    -1.108    -1.086    -1.062    -1.041    -1.033
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.984    -0.983    -0.972    -0.915    -0.875    -0.871    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.849    -0.844    -0.822    -0.822    -0.805    -0.803    -0.794
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.775    -0.772    -0.764    -0.757    -0.740    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.733    -0.726    -0.714    -0.695    -0.678    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.671    -0.647    -0.644    -0.643    -0.639    -0.634    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.591    -0.587    -0.580    -0.564    -0.564    -0.539
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.538    -0.533    -0.502    -0.501    -0.490    -0.436    -0.372
    (1.000)   (1.005)   (0.002)   (0.002)   (0.000)   (0.000)   (0.000)  
    -0.299    -0.206    -0.138    -0.117     0.003     0.027     0.068
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.103     0.159     0.206     0.216     0.243
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.148    -1.145    -1.104    -1.100    -1.058    -1.047    -0.997
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.984    -0.976    -0.970    -0.872    -0.870    -0.857    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.826    -0.825    -0.817    -0.809    -0.804    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.779    -0.770    -0.761    -0.757    -0.737    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.712    -0.691    -0.679    -0.678    -0.675    -0.659
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.658    -0.643    -0.642    -0.632    -0.624    -0.620    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.558    -0.552    -0.543    -0.535    -0.527    -0.518
    (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.058)   (0.833)  
    -0.497    -0.496    -0.458    -0.399    -0.391    -0.355    -0.332
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.260    -0.247    -0.175    -0.168    -0.084    -0.070    -0.018
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.006
    (0.000)   (
 k-point:  8
    -1.133    -1.131    -1.130    -1.125    -1.041    -1.028    -1.006
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.992    -0.986    -0.919    -0.911    -0.873    -0.867    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.836    -0.833    -0.830    -0.800    -0.795    -0.794
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.777    -0.775    -0.773    -0.762    -0.737    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.713    -0.702    -0.701    -0.693    -0.693    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.605    -0.594    -0.594    -0.594    -0.585    -0.578
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.576    -0.575    -0.548    -0.548    -0.545    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.529    -0.498    -0.497    -0.470    -0.409    -0.341    -0.269
    (1.028)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.193    -0.132    -0.105    -0.017     0.053     0.106     0.167
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.209     0.267     0.316     0.328
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.151    -1.150    -1.149    -1.148    -1.035    -1.029    -0.994
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.992    -0.954    -0.928    -0.881    -0.874    -0.859    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.848    -0.842    -0.842    -0.813    -0.813    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.806    -0.778    -0.778    -0.770    -0.767    -0.731    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.705    -0.679    -0.675    -0.668    -0.667    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.597    -0.594    -0.589    -0.577    -0.576    -0.564    -0.564
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.546    -0.534    -0.527    -0.521    -0.506    -0.489
    (1.000)   (1.000)   (1.004)   (1.053)   (1.046)   (0.028)   (0.000)  
    -0.485    -0.484    -0.388    -0.333    -0.321    -0.268    -0.208
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.135    -0.094    -0.068    -0.034     0.006     0.047
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.092
    (0.000)   (
 k-point: 10
    -1.178    -1.178    -1.163    -1.163    -1.033    -1.030    -1.005
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.005    -0.902    -0.893    -0.876    -0.875    -0.866    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.857    -0.856    -0.855    -0.841    -0.839    -0.810
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.796    -0.792    -0.788    -0.788    -0.705    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.680    -0.680    -0.678    -0.619    -0.615    -0.582
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.559    -0.547    -0.545    -0.531    -0.530    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.014)   (1.023)   (1.024)  
    -0.519    -0.518    -0.488    -0.474    -0.468    -0.460    -0.458
    (0.928)   (0.876)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.434    -0.292    -0.218    -0.151    -0.069    -0.003     0.040
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.075     0.124     0.155     0.215     0.226
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1004.1721    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.36E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1158
 LARGEST POTENTIAL DIFFERENCE:  4.43792    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 20 :
           ---------------------

           BAND ENERGY          =     -15.5711247588   -0.36420329
           HXC  CORRECTION      =    6801.9068521555   -5.56716127
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.5690015107   -0.59897638
           IONIC    ENERGY      =   -6729.1012579168    4.98849530
           NONLOCAL ENERGY      =    -574.9457205082    0.81343905
           HARTREE  ENERGY      =    3631.0390489489   -1.85239370
           EXCHANGE CORRELATION =     -97.0141091845    0.03621522
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0002362345    0.00027293
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -544.4712863947    3.38691596
           TOTAL ENERGY         =    -544.4714045119    3.38705242
  time for potential mixing  715.919868230819702
 888  SCFLOOP # H*Psi  AFTER ITERATION 20
 719.534597158432007  SCFLOOP TIME  BEFORE ITERATION 21

  MAX AND MIN OF POTENTIAL     3.8791   -1.1994
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.13E-14

 after   3 iter., residual error = 0.783335E-03
 after   3 iter., residual error = 0.831486E-03
 after   3 iter., residual error = 0.844208E-03
 after   3 iter., residual error = 0.862005E-03
 after   3 iter., residual error = 0.917866E-03
 after   3 iter., residual error = 0.103298E-02
 after   3 iter., residual error = 0.120175E-02
 after   3 iter., residual error = 0.110563E-02
 after   3 iter., residual error = 0.149696E-02
 after   3 iter., residual error = 0.276399E-02

 The Fermi level (includes vxc(0)) is   -0.51652971 Ry

 vxc0(1)=   -0.62565727 Ry
 k-point:  1
    -1.175    -1.101    -1.082    -1.060    -1.029    -1.013    -0.981
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.974    -0.937    -0.923    -0.913    -0.911    -0.910    -0.907
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.851    -0.850    -0.840    -0.840    -0.832    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.802    -0.787    -0.780    -0.779    -0.755    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.728    -0.714    -0.713    -0.701    -0.700    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.673    -0.672    -0.665    -0.635    -0.633    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.606    -0.593    -0.585    -0.585    -0.583    -0.583    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.553    -0.512    -0.508    -0.493    -0.493    -0.490
    (1.000)   (1.000)   (0.099)   (0.013)   (0.000)   (0.000)   (0.000)  
    -0.486    -0.460    -0.403    -0.283    -0.266     0.033     0.054
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.162     0.233     0.292     0.358     0.378     0.460
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.128    -1.080    -1.044    -1.031    -1.013    -0.969    -0.954
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.952    -0.937    -0.916    -0.911    -0.890    -0.889    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.863    -0.836    -0.829    -0.828    -0.824    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.805    -0.800    -0.766    -0.757    -0.756    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.724    -0.721    -0.715    -0.703    -0.700    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.684    -0.680    -0.673    -0.662    -0.633    -0.632
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.602    -0.601    -0.599    -0.581    -0.578    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.561    -0.540    -0.523    -0.516    -0.507    -0.489    -0.486
    (1.000)   (1.001)   (1.004)   (0.325)   (0.011)   (0.000)   (0.000)  
    -0.460    -0.370    -0.297    -0.177    -0.146     0.080     0.100
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.111     0.203     0.238     0.273     0.333     0.349
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.081    -1.073    -1.022    -0.999    -0.980    -0.950    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.914    -0.913    -0.898    -0.882    -0.871    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.854    -0.837    -0.823    -0.809    -0.806    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.774    -0.773    -0.766    -0.750    -0.743    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.722    -0.717    -0.715    -0.710    -0.707    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.676    -0.666    -0.657    -0.650    -0.650    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.607    -0.593    -0.590    -0.584    -0.564    -0.552
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.544    -0.526    -0.525    -0.523    -0.493    -0.489    -0.460
    (1.000)   (1.082)   (1.064)   (0.976)   (0.000)   (0.000)   (0.000)  
    -0.378    -0.280    -0.178    -0.140    -0.042    -0.007     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.048     0.106     0.167     0.174     0.190     0.252
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.081    -1.080    -1.002    -0.990    -0.966    -0.957    -0.926
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.921    -0.916    -0.916    -0.882    -0.881    -0.858    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.846    -0.827    -0.819    -0.802    -0.801    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.763    -0.758    -0.748    -0.747    -0.733    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.724    -0.715    -0.705    -0.693    -0.690    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.660    -0.659    -0.646    -0.627    -0.622    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.573    -0.573    -0.558    -0.538    -0.537    -0.529
    (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.003)   (1.067)  
    -0.510    -0.505    -0.494    -0.468    -0.445    -0.417    -0.414
    (0.040)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.363    -0.353    -0.253    -0.253    -0.069    -0.057    -0.049
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.041     0.070     0.080
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.084    -1.038    -1.030    -1.002    -0.977    -0.976    -0.971
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.943    -0.927    -0.909    -0.884    -0.881    -0.864    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.859    -0.853    -0.845    -0.833    -0.830    -0.820    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.806    -0.780    -0.780    -0.772    -0.766    -0.761    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.754    -0.738    -0.733    -0.730    -0.716    -0.698    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.668    -0.663    -0.655    -0.654    -0.648    -0.638
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.614    -0.599    -0.598    -0.592    -0.590    -0.569
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.552    -0.533    -0.501    -0.501    -0.497    -0.449
    (1.000)   (1.000)   (1.022)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.388    -0.298    -0.220    -0.104    -0.063     0.124     0.144
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.168     0.187     0.247     0.303     0.319     0.393
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.047    -1.038    -1.016    -1.005    -0.979    -0.955    -0.953
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.916    -0.912    -0.900    -0.885    -0.879    -0.859    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.839    -0.825    -0.824    -0.814    -0.804    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.778    -0.775    -0.770    -0.757    -0.754    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.743    -0.715    -0.715    -0.702    -0.693    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.666    -0.661    -0.643    -0.629    -0.625    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.607    -0.605    -0.583    -0.563    -0.562    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.536    -0.508    -0.504    -0.487    -0.437    -0.373
    (1.000)   (1.007)   (0.018)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.298    -0.205    -0.112    -0.087     0.003     0.037     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.156     0.206     0.216     0.241
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.058    -1.056    -1.016    -1.013    -0.980    -0.966    -0.921
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.918    -0.909    -0.904    -0.877    -0.875    -0.867    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.831    -0.828    -0.821    -0.819    -0.814    -0.799    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.792    -0.778    -0.777    -0.753    -0.752    -0.744    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.718    -0.703    -0.703    -0.687    -0.680    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.667    -0.639    -0.636    -0.633    -0.628    -0.618    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.575    -0.569    -0.551    -0.541    -0.535    -0.529    -0.518
    (1.000)   (1.000)   (1.000)   (1.000)   (1.011)   (1.070)   (0.552)  
    -0.504    -0.503    -0.451    -0.402    -0.377    -0.346    -0.332
    (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.268    -0.254    -0.187    -0.183    -0.057    -0.045    -0.017
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.000
    (0.000)   (
 k-point:  8
    -1.046    -1.040    -1.039    -1.033    -0.970    -0.956    -0.934
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.933    -0.921    -0.892    -0.861    -0.861    -0.851    -0.849
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.841    -0.829    -0.817    -0.810    -0.805    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.790    -0.784    -0.773    -0.758    -0.733    -0.719
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.716    -0.715    -0.696    -0.695    -0.695    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.639    -0.627    -0.621    -0.606    -0.602    -0.589    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.580    -0.580    -0.564    -0.564    -0.539    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.002)  
    -0.524    -0.504    -0.503    -0.468    -0.407    -0.340    -0.269
    (1.024)   (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.193    -0.106    -0.083    -0.015     0.081     0.143     0.165
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.237     0.265     0.312     0.320
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.063    -1.061    -1.058    -1.056    -0.970    -0.966    -0.950
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.949    -0.892    -0.890    -0.873    -0.871    -0.856    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.844    -0.840    -0.830    -0.818    -0.812    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.784    -0.775    -0.768    -0.760    -0.760    -0.717    -0.715
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.706    -0.686    -0.681    -0.665    -0.660    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.606    -0.596    -0.590    -0.589    -0.560    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.553    -0.530    -0.529    -0.526    -0.522    -0.495
    (1.000)   (1.000)   (1.060)   (1.064)   (1.082)   (0.941)   (0.000)  
    -0.485    -0.473    -0.384    -0.326    -0.289    -0.267    -0.204
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.139    -0.100    -0.075    -0.022     0.018     0.044
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094
    (0.000)   (
 k-point: 10
    -1.090    -1.090    -1.072    -1.072    -0.977    -0.976    -0.972
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.971    -0.898    -0.896    -0.896    -0.895    -0.873    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.862    -0.823    -0.821    -0.794    -0.788    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.780    -0.780    -0.756    -0.743    -0.708    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.676    -0.674    -0.674    -0.617    -0.611    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.567    -0.554    -0.552    -0.550    -0.550    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.017)  
    -0.509    -0.507    -0.507    -0.502    -0.502    -0.466    -0.441
    (0.032)   (0.010)   (0.008)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.407    -0.292    -0.221    -0.146    -0.065     0.008     0.082
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.103     0.162     0.170     0.226     0.230
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   973.5057    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1310
 LARGEST POTENTIAL DIFFERENCE:  5.51258    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 21 :
           ---------------------

           BAND ENERGY          =     -14.1220269175    1.44909784
           HXC  CORRECTION      =    6906.6736199456  104.76676779
           -------------------------------------------------------
           KINETIC  ENERGY      =     485.5895820985   -0.97941941
           IONIC    ENERGY      =   -6832.7663241049  ************
           NONLOCAL ENERGY      =    -573.6189048567    1.32681565
           HARTREE  ENERGY      =    3740.5110159344  109.47196699
           EXCHANGE CORRELATION =     -96.9477614096    0.06634777
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0018193026    0.00205554
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -538.2496138143    6.22167258
           TOTAL ENERGY         =    -538.2487041631    6.22270035
  time for potential mixing  747.681236505508423
 928  SCFLOOP # H*Psi  AFTER ITERATION 21
 751.295969367027283  SCFLOOP TIME  BEFORE ITERATION 22

  MAX AND MIN OF POTENTIAL     3.8720   -1.2018
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.13E-14

 after   3 iter., residual error = 0.196077E-04
 after   3 iter., residual error = 0.227034E-04
 after   3 iter., residual error = 0.243813E-04
 after   3 iter., residual error = 0.362393E-04
 after   3 iter., residual error = 0.290597E-04
 after   3 iter., residual error = 0.300176E-04
 after   3 iter., residual error = 0.435245E-04
 after   3 iter., residual error = 0.776082E-04
 after   3 iter., residual error = 0.454391E-04
 after   6 iter., residual error = 0.303741E-03

 The Fermi level (includes vxc(0)) is   -0.51861670 Ry

 vxc0(1)=   -0.62612980 Ry
 k-point:  1
    -1.177    -1.104    -1.086    -1.060    -1.030    -1.017    -0.982
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.975    -0.941    -0.927    -0.913    -0.911    -0.910    -0.907
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.851    -0.850    -0.843    -0.842    -0.834    -0.832
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.811    -0.805    -0.789    -0.780    -0.779    -0.755    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.729    -0.717    -0.715    -0.701    -0.699    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.678    -0.673    -0.673    -0.665    -0.634    -0.632    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.606    -0.595    -0.586    -0.585    -0.583    -0.583    -0.560
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.552    -0.515    -0.510    -0.496    -0.495    -0.494
    (1.000)   (1.000)   (0.121)   (0.014)   (0.000)   (0.000)   (0.000)  
    -0.490    -0.461    -0.404    -0.284    -0.267     0.033     0.054
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.161     0.232     0.291     0.356     0.374     0.458
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.130    -1.083    -1.047    -1.032    -1.015    -0.971    -0.956
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.954    -0.939    -0.918    -0.914    -0.891    -0.889    -0.882
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.863    -0.837    -0.831    -0.830    -0.827    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.818    -0.805    -0.801    -0.767    -0.758    -0.757    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.723    -0.721    -0.715    -0.703    -0.700    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.686    -0.681    -0.674    -0.662    -0.632    -0.632
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.626    -0.605    -0.605    -0.600    -0.582    -0.578    -0.578
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.562    -0.542    -0.525    -0.519    -0.511    -0.492    -0.489
    (1.000)   (1.001)   (0.981)   (0.465)   (0.024)   (0.000)   (0.000)  
    -0.461    -0.371    -0.298    -0.178    -0.146     0.080     0.099
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.109     0.203     0.237     0.271     0.329     0.345
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.084    -1.076    -1.025    -1.000    -0.983    -0.954    -0.932
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.918    -0.914    -0.899    -0.884    -0.870    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.855    -0.839    -0.825    -0.809    -0.807    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.773    -0.773    -0.767    -0.750    -0.743    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.722    -0.717    -0.715    -0.710    -0.708    -0.694
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.677    -0.666    -0.657    -0.652    -0.652    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.609    -0.594    -0.590    -0.585    -0.566    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.546    -0.528    -0.527    -0.526    -0.497    -0.492    -0.461
    (1.000)   (1.077)   (1.061)   (1.015)   (0.000)   (0.000)   (0.000)  
    -0.379    -0.281    -0.180    -0.142    -0.043    -0.008     0.008
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.047     0.105     0.166     0.173     0.190     0.250
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.084    -1.083    -1.005    -0.993    -0.969    -0.961    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.925    -0.916    -0.916    -0.882    -0.881    -0.860    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.848    -0.828    -0.820    -0.803    -0.802    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.770    -0.764    -0.759    -0.748    -0.747    -0.733    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.724    -0.717    -0.707    -0.694    -0.692    -0.667
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.661    -0.661    -0.648    -0.628    -0.623    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.589    -0.574    -0.573    -0.559    -0.539    -0.538    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.003)   (1.007)   (1.076)  
    -0.513    -0.509    -0.496    -0.468    -0.446    -0.418    -0.415
    (0.052)   (0.007)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.364    -0.353    -0.254    -0.253    -0.072    -0.061    -0.053
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.044     0.070     0.079
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.086    -1.042    -1.033    -1.004    -0.981    -0.979    -0.974
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.945    -0.928    -0.909    -0.885    -0.884    -0.864    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.856    -0.845    -0.834    -0.831    -0.822    -0.806
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.781    -0.781    -0.773    -0.766    -0.761    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.739    -0.733    -0.730    -0.717    -0.699    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.668    -0.663    -0.658    -0.658    -0.649    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.616    -0.602    -0.601    -0.593    -0.590    -0.570
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.556    -0.535    -0.503    -0.503    -0.499    -0.451
    (1.000)   (1.000)   (1.026)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.389    -0.298    -0.221    -0.105    -0.064     0.124     0.144
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.166     0.186     0.246     0.302     0.318     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.050    -1.042    -1.020    -1.008    -0.982    -0.958    -0.956
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.918    -0.914    -0.903    -0.885    -0.879    -0.858    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.840    -0.826    -0.824    -0.814    -0.804    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.778    -0.776    -0.771    -0.757    -0.754    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.745    -0.744    -0.716    -0.716    -0.702    -0.692    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.666    -0.662    -0.644    -0.633    -0.629    -0.616
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.613    -0.606    -0.605    -0.584    -0.565    -0.563    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.550    -0.537    -0.510    -0.506    -0.489    -0.438    -0.374
    (1.000)   (1.010)   (0.015)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.299    -0.206    -0.113    -0.089     0.002     0.036     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.153     0.206     0.214     0.240
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.061    -1.059    -1.019    -1.017    -0.982    -0.969    -0.923
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.911    -0.907    -0.876    -0.874    -0.867    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.831    -0.828    -0.821    -0.819    -0.816    -0.799    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.793    -0.777    -0.777    -0.754    -0.753    -0.745    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.721    -0.718    -0.703    -0.702    -0.689    -0.681    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.640    -0.638    -0.635    -0.630    -0.620    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.570    -0.552    -0.541    -0.537    -0.533    -0.520
    (1.000)   (1.000)   (1.000)   (1.001)   (1.009)   (1.050)   (0.488)  
    -0.505    -0.505    -0.451    -0.403    -0.378    -0.348    -0.334
    (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.269    -0.254    -0.188    -0.184    -0.059    -0.046    -0.019
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.002
    (0.000)   (
 k-point:  8
    -1.049    -1.044    -1.043    -1.037    -0.972    -0.959    -0.935
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.934    -0.924    -0.892    -0.861    -0.861    -0.851    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.842    -0.829    -0.817    -0.814    -0.806    -0.802
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.802    -0.790    -0.784    -0.775    -0.760    -0.734    -0.720
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.717    -0.716    -0.697    -0.696    -0.696    -0.679
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.626    -0.620    -0.605    -0.602    -0.589    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.583    -0.583    -0.565    -0.565    -0.543    -0.542
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.525    -0.506    -0.505    -0.469    -0.408    -0.341    -0.270
    (1.001)   (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.194    -0.107    -0.085    -0.016     0.080     0.141     0.165
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.233     0.264     0.311     0.318
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.066    -1.065    -1.061    -1.060    -0.972    -0.968    -0.950
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.950    -0.893    -0.890    -0.872    -0.871    -0.856    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.844    -0.840    -0.832    -0.820    -0.813    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.776    -0.770    -0.763    -0.763    -0.719    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.707    -0.687    -0.682    -0.665    -0.661    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.608    -0.597    -0.590    -0.589    -0.560    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.557    -0.557    -0.531    -0.531    -0.528    -0.523    -0.496
    (1.000)   (1.000)   (1.067)   (1.069)   (1.080)   (0.822)   (0.000)  
    -0.488    -0.476    -0.385    -0.326    -0.290    -0.268    -0.206
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.166    -0.140    -0.101    -0.076    -0.024     0.016     0.041
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.092
    (0.000)   (
 k-point: 10
    -1.094    -1.093    -1.076    -1.075    -0.978    -0.977    -0.973
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.972    -0.898    -0.896    -0.895    -0.895    -0.873    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.862    -0.824    -0.821    -0.796    -0.791    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.784    -0.783    -0.783    -0.760    -0.748    -0.709    -0.694
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.683    -0.676    -0.675    -0.675    -0.617    -0.612    -0.598
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.595    -0.569    -0.555    -0.553    -0.550    -0.550    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.005)  
    -0.511    -0.511    -0.509    -0.500    -0.500    -0.477    -0.446
    (0.031)   (0.023)   (0.009)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.408    -0.292    -0.222    -0.147    -0.066     0.007     0.080
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.101     0.160     0.167     0.223     0.227
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   974.8898    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1230
 LARGEST POTENTIAL DIFFERENCE:  5.36778    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 22 :
           ---------------------

           BAND ENERGY          =     -14.1944561403   -0.07242922
           HXC  CORRECTION      =    6893.7327936901  -12.94082626
           -------------------------------------------------------
           KINETIC  ENERGY      =     485.6724254098    0.08284331
           IONIC    ENERGY      =   -6819.8471828710   12.91914123
           NONLOCAL ENERGY      =    -573.7524923693   -0.13358751
           HARTREE  ENERGY      =    3726.1538532507  -14.35716268
           EXCHANGE CORRELATION =     -96.9461662394    0.00159517
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0014653919   -0.00035391
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -539.7369612506   -1.48734744
           TOTAL ENERGY         =    -539.7362285546   -1.48752439
  time for potential mixing  781.493503689765930
 971  SCFLOOP # H*Psi  AFTER ITERATION 22
 785.108238220214844  SCFLOOP TIME  BEFORE ITERATION 23

  MAX AND MIN OF POTENTIAL     3.8887   -1.2112
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.13E-14

 after   3 iter., residual error = 0.671123E-05
 after   3 iter., residual error = 0.865774E-05
 after   3 iter., residual error = 0.106975E-04
 after   3 iter., residual error = 0.179186E-04
 after   3 iter., residual error = 0.940663E-05
 after   3 iter., residual error = 0.119573E-04
 after   3 iter., residual error = 0.188454E-04
 after   3 iter., residual error = 0.200994E-04
 after   3 iter., residual error = 0.193008E-04
 after   6 iter., residual error = 0.290084E-03

 The Fermi level (includes vxc(0)) is   -0.51139329 Ry

 vxc0(1)=   -0.62594297 Ry
 k-point:  1
    -1.183    -1.112    -1.096    -1.062    -1.031    -1.025    -0.982
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.972    -0.949    -0.935    -0.912    -0.909    -0.909    -0.908
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.853    -0.852    -0.845    -0.843    -0.827    -0.826
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.813    -0.794    -0.775    -0.773    -0.756    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.737    -0.731    -0.709    -0.708    -0.699    -0.697    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.674    -0.669    -0.664    -0.631    -0.628    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.600    -0.587    -0.580    -0.579    -0.578    -0.577    -0.554
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.547    -0.506    -0.502    -0.486    -0.486    -0.484
    (1.000)   (1.000)   (0.074)   (0.009)   (0.000)   (0.000)   (0.000)  
    -0.479    -0.457    -0.404    -0.280    -0.264     0.032     0.052
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.161     0.228     0.291     0.350     0.368     0.456
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.137    -1.092    -1.056    -1.036    -1.021    -0.976    -0.959
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.956    -0.943    -0.923    -0.920    -0.895    -0.887    -0.884
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.863    -0.842    -0.836    -0.835    -0.831    -0.813
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.801    -0.798    -0.771    -0.753    -0.753    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.720    -0.718    -0.715    -0.700    -0.699    -0.693
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.679    -0.676    -0.668    -0.659    -0.629    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.622    -0.597    -0.595    -0.594    -0.576    -0.572    -0.572
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.535    -0.518    -0.510    -0.502    -0.483    -0.480
    (1.000)   (1.000)   (1.015)   (0.257)   (0.008)   (0.000)   (0.000)  
    -0.458    -0.369    -0.298    -0.175    -0.145     0.079     0.097
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.104     0.202     0.234     0.268     0.328     0.344
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.092    -1.085    -1.033    -1.005    -0.991    -0.963    -0.940
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.926    -0.919    -0.915    -0.902    -0.889    -0.869    -0.868
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.866    -0.858    -0.844    -0.831    -0.806    -0.802    -0.799
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.771    -0.771    -0.768    -0.751    -0.741    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.719    -0.715    -0.713    -0.708    -0.703    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.671    -0.662    -0.652    -0.644    -0.644    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.602    -0.601    -0.589    -0.585    -0.579    -0.559    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.539    -0.521    -0.519    -0.517    -0.487    -0.482    -0.457
    (1.000)   (1.083)   (1.031)   (0.941)   (0.000)   (0.000)   (0.000)  
    -0.377    -0.279    -0.178    -0.146    -0.042    -0.009     0.010
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.049     0.107     0.166     0.173     0.189     0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.093    -1.092    -1.014    -0.999    -0.976    -0.969    -0.937
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.933    -0.917    -0.917    -0.883    -0.880    -0.864    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.851    -0.850    -0.830    -0.821    -0.803    -0.800    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.762    -0.757    -0.748    -0.746    -0.729    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.722    -0.716    -0.702    -0.687    -0.686    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.657    -0.656    -0.643    -0.624    -0.619    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.568    -0.568    -0.554    -0.533    -0.531    -0.525
    (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.004)   (1.052)  
    -0.505    -0.499    -0.490    -0.464    -0.445    -0.412    -0.410
    (0.053)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.362    -0.351    -0.248    -0.248    -0.074    -0.065    -0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.043     0.070     0.078
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.093    -1.050    -1.043    -1.009    -0.989    -0.988    -0.980
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.952    -0.931    -0.908    -0.892    -0.886    -0.867    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.863    -0.863    -0.844    -0.837    -0.831    -0.823    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.778    -0.777    -0.773    -0.760    -0.756    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.742    -0.732    -0.731    -0.719    -0.693    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.670    -0.665    -0.658    -0.649    -0.648    -0.643    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.631    -0.612    -0.593    -0.592    -0.587    -0.585    -0.565
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.546    -0.529    -0.495    -0.494    -0.494    -0.446
    (1.000)   (1.000)   (1.014)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.387    -0.296    -0.221    -0.103    -0.063     0.123     0.143
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.160     0.180     0.245     0.300     0.315     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.059    -1.051    -1.029    -1.016    -0.990    -0.966    -0.964
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.924    -0.920    -0.911    -0.886    -0.879    -0.858    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.842    -0.825    -0.822    -0.811    -0.802    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.777    -0.776    -0.769    -0.758    -0.750    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.739    -0.738    -0.716    -0.716    -0.699    -0.688    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.661    -0.657    -0.640    -0.623    -0.620    -0.609
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.605    -0.603    -0.601    -0.580    -0.557    -0.556    -0.542
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.532    -0.503    -0.498    -0.484    -0.435    -0.371
    (1.000)   (1.004)   (0.015)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.297    -0.205    -0.112    -0.094     0.004     0.034     0.066
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.095     0.154     0.204     0.215     0.238
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.070    -1.068    -1.027    -1.026    -0.990    -0.976    -0.930
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.926    -0.917    -0.913    -0.874    -0.874    -0.867    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.825    -0.821    -0.817    -0.817    -0.801    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.774    -0.773    -0.753    -0.751    -0.741    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.715    -0.699    -0.697    -0.684    -0.676    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.636    -0.632    -0.630    -0.623    -0.615    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.564    -0.550    -0.535    -0.529    -0.524    -0.515
    (1.000)   (1.000)   (1.000)   (1.001)   (1.012)   (1.072)   (0.745)  
    -0.498    -0.497    -0.451    -0.399    -0.377    -0.348    -0.331
    (0.001)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.265    -0.252    -0.182    -0.178    -0.061    -0.050    -0.014
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.002
    (0.000)   (
 k-point:  8
    -1.058    -1.053    -1.052    -1.046    -0.979    -0.965    -0.940
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.939    -0.932    -0.894    -0.861    -0.860    -0.851    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.841    -0.827    -0.821    -0.815    -0.805    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.786    -0.781    -0.771    -0.756    -0.731    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.713    -0.712    -0.710    -0.700    -0.694    -0.694    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.622    -0.616    -0.602    -0.599    -0.584    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.574    -0.574    -0.558    -0.557    -0.534    -0.533
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.002)  
    -0.522    -0.497    -0.497    -0.466    -0.406    -0.339    -0.268
    (1.083)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.192    -0.105    -0.091    -0.014     0.080     0.135     0.165
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.226     0.263     0.310     0.316
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.075    -1.074    -1.071    -1.069    -0.979    -0.974    -0.954
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.954    -0.897    -0.891    -0.871    -0.869    -0.856    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.843    -0.837    -0.832    -0.819    -0.814    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.774    -0.769    -0.759    -0.757    -0.719    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.705    -0.683    -0.677    -0.666    -0.661    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.605    -0.592    -0.584    -0.583    -0.555    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.547    -0.523    -0.523    -0.521    -0.516    -0.493
    (1.000)   (1.000)   (1.077)   (1.080)   (1.083)   (0.856)   (0.000)  
    -0.479    -0.471    -0.383    -0.323    -0.296    -0.266    -0.204
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.137    -0.098    -0.072    -0.024     0.014     0.045
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094
    (0.000)   (
 k-point: 10
    -1.103    -1.102    -1.085    -1.084    -0.982    -0.980    -0.978
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.978    -0.898    -0.896    -0.891    -0.891    -0.868    -0.866
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.859    -0.821    -0.819    -0.801    -0.796    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.782    -0.776    -0.775    -0.767    -0.758    -0.705    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.677    -0.676    -0.672    -0.619    -0.614    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.592    -0.563    -0.549    -0.548    -0.543    -0.543    -0.536
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.502    -0.502    -0.501    -0.494    -0.494    -0.483    -0.435
    (0.013)   (0.008)   (0.006)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.411    -0.291    -0.219    -0.145    -0.065     0.008     0.081
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.160     0.161     0.218     0.225
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   977.5245    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1344
 LARGEST POTENTIAL DIFFERENCE:  5.66368    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 23 :
           ---------------------

           BAND ENERGY          =     -14.1142640083    0.08019213
           HXC  CORRECTION      =    6917.5807134641   23.84791977
           -------------------------------------------------------
           KINETIC  ENERGY      =     485.0569024191   -0.61552299
           IONIC    ENERGY      =   -6843.8503963182  -24.00321345
           NONLOCAL ENERGY      =    -572.9014835733    0.85100880
           HARTREE  ENERGY      =    3753.5592898579   27.40543661
           EXCHANGE CORRELATION =     -96.9084427727    0.03772347
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0016782694    0.00021288
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -536.0614223799    3.67553887
           TOTAL ENERGY         =    -536.0605832452    3.67564531
  time for potential mixing  815.224263548851013
 1014  SCFLOOP # H*Psi  AFTER ITERATION 23
 818.838993430137634  SCFLOOP TIME  BEFORE ITERATION 24

  MAX AND MIN OF POTENTIAL     3.9133   -1.4491
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.13E-14

 after   3 iter., residual error = 0.611091E-02
 after   3 iter., residual error = 0.626367E-02
 after   3 iter., residual error = 0.672707E-02
 after   3 iter., residual error = 0.750710E-02
 after   3 iter., residual error = 0.719834E-02
 after   3 iter., residual error = 0.793359E-02
 after   3 iter., residual error = 0.989416E-02
 after   3 iter., residual error = 0.994088E-02
 after   3 iter., residual error = 0.110715E-01
 after   3 iter., residual error = 0.215122E-01

 The Fermi level (includes vxc(0)) is   -0.46621624 Ry

 vxc0(1)=   -0.62646979 Ry
 k-point:  1
    -1.386    -1.375    -1.363    -1.316    -1.249    -1.248    -1.229
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.177    -1.145    -1.143    -1.129    -1.088    -0.962    -0.922
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.913    -0.912    -0.895    -0.848    -0.811    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.789    -0.784    -0.783    -0.782    -0.776    -0.753
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.714    -0.714    -0.700    -0.695    -0.691    -0.644    -0.644
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.625    -0.620    -0.614    -0.614    -0.599    -0.581    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.542    -0.535    -0.532    -0.532    -0.518    -0.515
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.493    -0.484    -0.474    -0.465    -0.436    -0.435    -0.421
    (1.000)   (1.013)   (1.045)   (0.262)   (0.000)   (0.000)   (0.000)  
    -0.421    -0.413    -0.394    -0.250    -0.233     0.031     0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.126     0.170     0.202     0.247     0.291     0.452
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.373    -1.339    -1.338    -1.275    -1.273    -1.244    -1.231
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.208    -1.170    -1.149    -1.133    -1.035    -0.923    -0.905
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.889    -0.882    -0.875    -0.875    -0.828    -0.819    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.777    -0.777    -0.774    -0.743    -0.743    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.721    -0.715    -0.692    -0.678    -0.661    -0.650    -0.650
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.616    -0.613    -0.607    -0.607    -0.593    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.566    -0.562    -0.534    -0.534    -0.528    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.502    -0.497    -0.487    -0.460    -0.446    -0.445    -0.424
    (1.000)   (1.000)   (1.003)   (0.045)   (0.000)   (0.000)   (0.000)  
    -0.420    -0.341    -0.302    -0.149    -0.119    -0.062     0.078
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.098     0.184     0.204     0.226     0.337     0.390
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.363    -1.344    -1.315    -1.265    -1.255    -1.237    -1.237
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.175    -1.165    -1.154    -1.117    -0.972    -0.905    -0.903
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.870    -0.818    -0.816    -0.797    -0.792    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.766    -0.764    -0.759    -0.748    -0.741    -0.712
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.703    -0.678    -0.658    -0.655    -0.651    -0.643    -0.642
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.614    -0.613    -0.605    -0.601    -0.590    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.579    -0.571    -0.548    -0.541    -0.523    -0.507    -0.507
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.481    -0.480    -0.471    -0.450    -0.444    -0.436    -0.422
    (1.042)   (1.055)   (0.878)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.368    -0.332    -0.242    -0.184    -0.080    -0.040     0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.090     0.140     0.166     0.176     0.188     0.269
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.365    -1.359    -1.303    -1.284    -1.255    -1.254    -1.194
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.174    -1.161    -1.150    -0.971    -0.942    -0.919    -0.900
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.895    -0.866    -0.798    -0.796    -0.790    -0.788    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.771    -0.768    -0.741    -0.713    -0.706    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.674    -0.664    -0.649    -0.648    -0.640    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.630    -0.615    -0.614    -0.605    -0.605    -0.592    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.553    -0.520    -0.516    -0.509    -0.505    -0.476
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.083)  
    -0.476    -0.455    -0.454    -0.432    -0.412    -0.353    -0.353
    (1.082)   (0.003)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.337    -0.320    -0.226    -0.199    -0.155    -0.146    -0.045
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.043     0.081     0.085
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.340    -1.326    -1.300    -1.273    -1.273    -1.257    -1.249
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.220    -1.174    -1.152    -1.138    -0.987    -0.883    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.865    -0.861    -0.860    -0.814    -0.804    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.777    -0.744    -0.738    -0.734    -0.731    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.686    -0.686    -0.676    -0.661    -0.644    -0.644
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.638    -0.636    -0.632    -0.622    -0.595    -0.580    -0.578
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.578    -0.577    -0.540    -0.537    -0.537    -0.536    -0.536
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.507    -0.498    -0.492    -0.469    -0.440    -0.439    -0.409
    (1.000)   (1.000)   (1.000)   (0.670)   (0.000)   (0.000)   (0.000)  
    -0.373    -0.272    -0.225    -0.084    -0.041    -0.004     0.006
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.125     0.146     0.235     0.280     0.292     0.414
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.337    -1.322    -1.313    -1.281    -1.265    -1.251    -1.230
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.189    -1.184    -1.156    -1.074    -0.939    -0.869    -0.868
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.855    -0.827    -0.826    -0.820    -0.811    -0.774
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.758    -0.734    -0.732    -0.730    -0.711    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.685    -0.683    -0.670    -0.657    -0.638    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.637    -0.630    -0.617    -0.609    -0.579    -0.574    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.562    -0.552    -0.552    -0.516    -0.502    -0.495
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.480    -0.480    -0.464    -0.441    -0.441    -0.414    -0.348
    (1.048)   (1.050)   (0.242)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.286    -0.276    -0.184    -0.115    -0.020     0.012     0.078
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.136     0.184     0.196     0.220     0.233
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.350    -1.346    -1.309    -1.301    -1.260    -1.253    -1.195
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.181    -1.170    -1.154    -0.946    -0.919    -0.877    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.857    -0.851    -0.842    -0.825    -0.823    -0.821    -0.756
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.755    -0.753    -0.753    -0.719    -0.711    -0.703    -0.698
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.672    -0.670    -0.644    -0.643    -0.632    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.608    -0.607    -0.586    -0.579    -0.579    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.547    -0.525    -0.521    -0.510    -0.500    -0.465
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.298)  
    -0.464    -0.450    -0.448    -0.407    -0.349    -0.313    -0.306
    (0.209)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.244    -0.227    -0.161    -0.119    -0.108    -0.096    -0.003
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.005
    (0.000)   (
 k-point:  8
    -1.341    -1.334    -1.332    -1.322    -1.228    -1.219    -1.211
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.195    -1.181    -1.143    -1.011    -0.919    -0.880    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.848    -0.843    -0.832    -0.784    -0.763    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.748    -0.748    -0.734    -0.731    -0.730    -0.730    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.693    -0.665    -0.653    -0.653    -0.648    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.587    -0.585    -0.585    -0.567    -0.561    -0.522
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.513    -0.512    -0.512    -0.508    -0.489    -0.489    -0.487
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.001)   (1.004)  
    -0.487    -0.451    -0.438    -0.437    -0.393    -0.328    -0.250
    (1.004)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.245    -0.181    -0.112    -0.070    -0.012     0.106     0.114
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.174     0.268     0.302     0.353
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.355    -1.353    -1.349    -1.347    -1.219    -1.214    -1.191
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.182    -1.150    -1.128    -0.932    -0.915    -0.901    -0.892
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.866    -0.862    -0.832    -0.828    -0.764    -0.760    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.754    -0.753    -0.751    -0.750    -0.749    -0.734    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.669    -0.654    -0.651    -0.645    -0.635    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.569    -0.566    -0.547    -0.525    -0.514    -0.512
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.507    -0.506    -0.500    -0.489    -0.480    -0.464    -0.445
    (1.000)   (1.000)   (1.000)   (1.001)   (1.057)   (0.240)   (0.000)  
    -0.433    -0.424    -0.420    -0.386    -0.294    -0.246    -0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.182    -0.113    -0.065    -0.038    -0.025     0.002     0.063
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.102
    (0.000)   (
 k-point: 10
    -1.374    -1.374    -1.367    -1.366    -1.214    -1.211    -1.173
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.171    -1.100    -1.088    -0.933    -0.933    -0.916    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.876    -0.871    -0.832    -0.832    -0.788    -0.788    -0.771
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.763    -0.763    -0.761    -0.760    -0.682    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.667    -0.664    -0.655    -0.654    -0.626    -0.626    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.548    -0.544    -0.512    -0.509    -0.497    -0.474    -0.469
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.057)   (0.634)  
    -0.467    -0.461    -0.459    -0.456    -0.417    -0.417    -0.379
    (0.513)   (0.082)   (0.032)   (0.007)   (0.000)   (0.000)   (0.000)  
    -0.374    -0.316    -0.200    -0.154    -0.128    -0.077    -0.005
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.019     0.104     0.149     0.183     0.239
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1058.6965    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.36E-12 -0.39E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1664
 LARGEST POTENTIAL DIFFERENCE:  4.20273    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 24 :
           ---------------------

           BAND ENERGY          =     -17.8108856786   -3.69662167
           HXC  CORRECTION      =    6752.8696314697  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     484.9163843628   -0.14051806
           IONIC    ENERGY      =   -6683.3323802861  160.51801603
           NONLOCAL ENERGY      =    -572.2645212251    0.63696235
           HARTREE  ENERGY      =    3599.9306302080  ************
           EXCHANGE CORRELATION =     -97.0501786222   -0.14173585
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0004845753   -0.00216284
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -528.8184389776    7.24298340
           TOTAL ENERGY         =    -528.8186812653    7.24190198
  time for potential mixing  846.959976911544800
 1054  SCFLOOP # H*Psi  AFTER ITERATION 24
 850.574709653854370  SCFLOOP TIME  BEFORE ITERATION 25

  MAX AND MIN OF POTENTIAL     3.8578   -1.2773
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.14E-14

 after   3 iter., residual error = 0.447173E-02
 after   3 iter., residual error = 0.479233E-02
 after   3 iter., residual error = 0.522734E-02
 after   3 iter., residual error = 0.575664E-02
 after   3 iter., residual error = 0.524574E-02
 after   3 iter., residual error = 0.605016E-02
 after   3 iter., residual error = 0.713316E-02
 after   3 iter., residual error = 0.641064E-02
 after   3 iter., residual error = 0.783800E-02
 after   3 iter., residual error = 0.106292E-01

 The Fermi level (includes vxc(0)) is   -0.52166718 Ry

 vxc0(1)=   -0.63010095 Ry
 k-point:  1
    -1.232    -1.174    -1.171    -1.096    -1.054    -1.038    -1.014
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.001    -0.992    -0.974    -0.944    -0.920    -0.907    -0.899
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.899    -0.899    -0.897    -0.887    -0.872    -0.869    -0.858
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.848    -0.846    -0.784    -0.767    -0.767    -0.737    -0.736
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.735    -0.720    -0.719    -0.716    -0.695    -0.691
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.671    -0.657    -0.656    -0.643    -0.641    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.608    -0.580    -0.575    -0.563    -0.560    -0.559
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.545    -0.535    -0.520    -0.516    -0.509    -0.508    -0.489
    (1.001)   (1.063)   (0.245)   (0.060)   (0.001)   (0.001)   (0.000)  
    -0.489    -0.448    -0.404    -0.286    -0.267     0.027     0.047
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.156     0.216     0.282     0.314     0.333     0.450
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.188    -1.161    -1.125    -1.073    -1.064    -1.012    -1.007
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.997    -0.967    -0.961    -0.944    -0.934    -0.908    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.881    -0.881    -0.859    -0.859    -0.849    -0.849    -0.844
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.814    -0.805    -0.765    -0.764    -0.748    -0.734
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.719    -0.719    -0.712    -0.707    -0.693    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.678    -0.677    -0.669    -0.667    -0.665    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.619    -0.616    -0.604    -0.594    -0.578    -0.559    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.546    -0.535    -0.514    -0.513    -0.507    -0.495
    (1.000)   (1.000)   (1.061)   (0.027)   (0.017)   (0.000)   (0.000)  
    -0.467    -0.363    -0.303    -0.181    -0.147     0.061     0.074
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.197     0.242     0.258     0.309     0.333
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.155    -1.153    -1.092    -1.044    -1.037    -1.030    -1.007
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.989    -0.943    -0.937    -0.908    -0.908    -0.892    -0.888
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.879    -0.877    -0.846    -0.844    -0.841    -0.833    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.773    -0.761    -0.756    -0.748    -0.735    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.730    -0.713    -0.707    -0.707    -0.705    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.688    -0.680    -0.673    -0.655    -0.650    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.611    -0.600    -0.576    -0.570    -0.560    -0.559    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.543    -0.540    -0.520    -0.517    -0.517    -0.507    -0.463
    (1.002)   (1.008)   (0.240)   (0.113)   (0.111)   (0.000)   (0.000)  
    -0.383    -0.284    -0.183    -0.178    -0.051    -0.008     0.004
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.046     0.093     0.160     0.174     0.185     0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.157    -1.156    -1.078    -1.057    -1.032    -1.032    -0.984
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.980    -0.933    -0.922    -0.899    -0.897    -0.894    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.856    -0.848    -0.839    -0.833    -0.815    -0.799    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.783    -0.762    -0.761    -0.748    -0.746    -0.742    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.724    -0.720    -0.712    -0.689    -0.688    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.668    -0.664    -0.653    -0.621    -0.618    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.582    -0.561    -0.555    -0.536    -0.535    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.048)   (1.052)   (1.052)  
    -0.518    -0.517    -0.496    -0.450    -0.448    -0.431    -0.430
    (0.116)   (0.092)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.360    -0.344    -0.256    -0.250    -0.097    -0.079    -0.063
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.058     0.085     0.087
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.144    -1.120    -1.114    -1.054    -1.049    -1.048    -1.034
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.994    -0.958    -0.951    -0.920    -0.907    -0.906    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.846    -0.843    -0.843    -0.831    -0.824    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.822    -0.800    -0.798    -0.797    -0.791    -0.755    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.725    -0.725    -0.724    -0.718    -0.696    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.688    -0.681    -0.669    -0.637    -0.636    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.603    -0.595    -0.587    -0.581    -0.574    -0.573
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.549    -0.541    -0.516    -0.515    -0.502    -0.449
    (1.000)   (1.000)   (1.005)   (0.067)   (0.040)   (0.000)   (0.000)  
    -0.395    -0.292    -0.227    -0.109    -0.065     0.115     0.120
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.133     0.148     0.238     0.294     0.315     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.121    -1.119    -1.094    -1.073    -1.048    -1.026    -1.018
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.967    -0.964    -0.955    -0.897    -0.871    -0.868    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.855    -0.846    -0.827    -0.825    -0.822    -0.821    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.791    -0.791    -0.775    -0.774    -0.769    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.747    -0.740    -0.724    -0.721    -0.703    -0.688    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.667    -0.656    -0.653    -0.642    -0.632    -0.630    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.584    -0.582    -0.579    -0.570    -0.570    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.542    -0.530    -0.522    -0.521    -0.496    -0.441    -0.375
    (1.004)   (1.064)   (0.439)   (0.342)   (0.000)   (0.000)   (0.000)  
    -0.302    -0.207    -0.134    -0.117    -0.003     0.039     0.062
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.132     0.198     0.213     0.232
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.135    -1.134    -1.091    -1.089    -1.043    -1.032    -0.979
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.963    -0.956    -0.951    -0.883    -0.883    -0.855    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.842    -0.822    -0.820    -0.813    -0.809    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.795    -0.790    -0.776    -0.775    -0.762    -0.745
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.745    -0.733    -0.684    -0.679    -0.676    -0.669    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.646    -0.643    -0.637    -0.635    -0.633    -0.609    -0.607
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.576    -0.563    -0.562    -0.553    -0.550    -0.523
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.513)  
    -0.504    -0.500    -0.446    -0.393    -0.392    -0.367    -0.336
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.259    -0.241    -0.193    -0.189    -0.080    -0.058    -0.026
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.011
    (0.000)   (
 k-point:  8
    -1.123    -1.119    -1.118    -1.111    -1.024    -1.010    -0.994
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.972    -0.964    -0.903    -0.892    -0.874    -0.874    -0.851
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.849    -0.848    -0.848    -0.837    -0.830    -0.827    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.809    -0.796    -0.787    -0.779    -0.760    -0.744    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.734    -0.720    -0.701    -0.697    -0.684    -0.675    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.647    -0.620    -0.614    -0.603    -0.603    -0.595    -0.584
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.578    -0.576    -0.555    -0.554    -0.540    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.010)   (1.030)  
    -0.527    -0.520    -0.519    -0.470    -0.414    -0.344    -0.270
    (0.887)   (0.259)   (0.190)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.197    -0.128    -0.108    -0.018     0.053     0.102     0.162
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.211     0.262     0.312     0.326
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.141    -1.140    -1.135    -1.133    -1.015    -1.009    -0.973
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.969    -0.938    -0.912    -0.893    -0.892    -0.875    -0.875
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.856    -0.843    -0.841    -0.833    -0.829    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.798    -0.793    -0.772    -0.769    -0.729    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.695    -0.682    -0.679    -0.675    -0.665    -0.660    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.595    -0.591    -0.582    -0.580    -0.575    -0.575
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.563    -0.548    -0.546    -0.538    -0.522    -0.497
    (1.000)   (1.000)   (1.000)   (1.000)   (1.025)   (0.467)   (0.000)  
    -0.486    -0.477    -0.381    -0.326    -0.326    -0.279    -0.207
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.158    -0.132    -0.107    -0.085    -0.037     0.004     0.036
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.086
    (0.000)   (
 k-point: 10
    -1.169    -1.169    -1.148    -1.147    -1.011    -1.008    -0.981
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.981    -0.920    -0.920    -0.888    -0.884    -0.881    -0.880
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.867    -0.861    -0.859    -0.842    -0.841    -0.835    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.814    -0.799    -0.793    -0.791    -0.791    -0.697    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.673    -0.657    -0.657    -0.596    -0.591    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.586    -0.582    -0.575    -0.569    -0.567    -0.552    -0.550
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.540    -0.520    -0.520    -0.474    -0.439    -0.436
    (1.000)   (1.009)   (0.295)   (0.244)   (0.000)   (0.000)   (0.000)  
    -0.431    -0.288    -0.225    -0.160    -0.069    -0.001     0.041
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.073     0.125     0.148     0.195     0.224
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   992.4288    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1430
 LARGEST POTENTIAL DIFFERENCE:  3.01721    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 25 :
           ---------------------

           BAND ENERGY          =     -15.2404810814    2.57040460
           HXC  CORRECTION      =    6693.9396974133  -58.92993406
           -------------------------------------------------------
           KINETIC  ENERGY      =     487.4660302693    2.54964591
           IONIC    ENERGY      =   -6620.6177286055   62.71465168
           NONLOCAL ENERGY      =    -576.0284801584   -3.76395893
           HARTREE  ENERGY      =    3512.3697501869  -87.56088002
           EXCHANGE CORRELATION =     -97.1381572847   -0.08797866
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0014011386   -0.00091656
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -554.9674172892  -26.14897831
           TOTAL ENERGY         =    -554.9681178585  -26.14943659
  time for potential mixing  878.855625629425049
 1094  SCFLOOP # H*Psi  AFTER ITERATION 25
 882.470358848571777  SCFLOOP TIME  BEFORE ITERATION 26

  MAX AND MIN OF POTENTIAL     4.0590   -1.3968
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.12E-14

 after   3 iter., residual error = 0.251401E-02
 after   3 iter., residual error = 0.335633E-02
 after   3 iter., residual error = 0.358711E-02
 after   3 iter., residual error = 0.461165E-02
 after   3 iter., residual error = 0.366014E-02
 after   3 iter., residual error = 0.428451E-02
 after   3 iter., residual error = 0.506032E-02
 after   3 iter., residual error = 0.571855E-02
 after   3 iter., residual error = 0.576623E-02
 after   3 iter., residual error = 0.917048E-02

 The Fermi level (includes vxc(0)) is   -0.45932138 Ry

 vxc0(1)=   -0.62599198 Ry
 k-point:  1
    -1.337    -1.290    -1.288    -1.215    -1.143    -1.134    -1.132
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.092    -1.064    -1.037    -1.024    -1.009    -0.972    -0.972
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.969    -0.954    -0.944    -0.925    -0.908    -0.898    -0.898
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.822    -0.810    -0.808    -0.804    -0.800    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.763    -0.752    -0.746    -0.738    -0.733    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.732    -0.718    -0.673    -0.672    -0.652    -0.633    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.623    -0.599    -0.583    -0.582    -0.545    -0.544
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.540    -0.523    -0.437    -0.432    -0.428    -0.411    -0.411
    (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.403    -0.373    -0.373    -0.244    -0.232     0.053     0.075
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.137     0.192     0.216     0.245     0.306     0.458
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.296    -1.279    -1.242    -1.189    -1.172    -1.129    -1.119
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.104    -1.074    -1.048    -1.024    -1.014    -0.949    -0.946
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.933    -0.925    -0.908    -0.902    -0.890    -0.890    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.845    -0.819    -0.818    -0.808    -0.798    -0.785
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.771    -0.762    -0.745    -0.740    -0.722    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.701    -0.701    -0.685    -0.669    -0.647    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.594    -0.591    -0.580    -0.578    -0.570    -0.557    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.519    -0.496    -0.469    -0.459    -0.412    -0.411    -0.398
    (1.000)   (1.000)   (1.082)   (0.376)   (0.000)   (0.000)   (0.000)  
    -0.396    -0.355    -0.308    -0.148    -0.125    -0.040     0.098
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.120     0.178     0.188     0.241     0.342     0.357
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.270    -1.269    -1.208    -1.158    -1.152    -1.140    -1.126
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.101    -1.058    -1.053    -1.010    -0.981    -0.940    -0.937
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.922    -0.903    -0.889    -0.889    -0.855    -0.847    -0.841
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.817    -0.808    -0.807    -0.805    -0.787    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.754    -0.745    -0.743    -0.735    -0.733    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.714    -0.678    -0.638    -0.621    -0.605    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.583    -0.579    -0.575    -0.571    -0.537    -0.508
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.486    -0.476    -0.456    -0.433    -0.424    -0.404    -0.404
    (1.000)   (1.022)   (0.150)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.379    -0.313    -0.241    -0.186    -0.085    -0.039     0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.049     0.101     0.165     0.185     0.207     0.263
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.274    -1.272    -1.195    -1.174    -1.149    -1.149    -1.097
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.087    -1.048    -1.035    -0.958    -0.948    -0.939    -0.935
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.917    -0.890    -0.880    -0.880    -0.877    -0.852    -0.829
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.811    -0.808    -0.788    -0.787    -0.772    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.744    -0.733    -0.733    -0.727    -0.719    -0.701
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.664    -0.641    -0.618    -0.617    -0.596    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.581    -0.557    -0.557    -0.519    -0.507    -0.484
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.482    -0.461    -0.459    -0.406    -0.406    -0.392    -0.380
    (1.001)   (0.561)   (0.362)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.332    -0.326    -0.233    -0.224    -0.175    -0.162    -0.001
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.015     0.048     0.056
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.253    -1.240    -1.229    -1.172    -1.165    -1.158    -1.149
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.108    -1.068    -1.060    -1.037    -0.982    -0.915    -0.915
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.902    -0.887    -0.884    -0.848    -0.847    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.837    -0.828    -0.822    -0.809    -0.801    -0.796
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.792    -0.789    -0.783    -0.764    -0.729    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.679    -0.678    -0.672    -0.638    -0.622    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.595    -0.594    -0.577    -0.558    -0.558    -0.539    -0.527
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.498    -0.473    -0.464    -0.449    -0.433    -0.433    -0.411
    (1.000)   (1.060)   (0.820)   (0.005)   (0.000)   (0.000)   (0.000)  
    -0.387    -0.288    -0.230    -0.081    -0.047     0.018     0.035
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.143     0.165     0.233     0.256     0.293     0.404
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.237    -1.237    -1.211    -1.187    -1.164    -1.144    -1.131
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.082    -1.078    -1.063    -1.011    -0.945    -0.909    -0.906
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.891    -0.867    -0.860    -0.855    -0.843    -0.835
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.833    -0.830    -0.819    -0.811    -0.796    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.787    -0.782    -0.767    -0.730    -0.714    -0.700
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.675    -0.671    -0.654    -0.637    -0.621    -0.606    -0.594
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.579    -0.544    -0.537    -0.527    -0.508    -0.505
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.456    -0.450    -0.448    -0.431    -0.413    -0.367
    (1.000)   (0.154)   (0.009)   (0.003)   (0.000)   (0.000)   (0.000)  
    -0.303    -0.247    -0.195    -0.119    -0.037     0.012     0.078
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.090     0.154     0.200     0.221     0.245
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.252    -1.251    -1.209    -1.205    -1.159    -1.149    -1.092
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.076    -1.069    -1.060    -0.927    -0.923    -0.912    -0.900
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.895    -0.892    -0.878    -0.870    -0.864    -0.857    -0.856
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.826    -0.826    -0.805    -0.805    -0.796    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.779    -0.715    -0.685    -0.680    -0.675    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.663    -0.650    -0.640    -0.634    -0.632    -0.602    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.532    -0.530    -0.529    -0.519    -0.518    -0.463
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.731)  
    -0.457    -0.455    -0.436    -0.431    -0.411    -0.343    -0.329
    (0.186)   (0.107)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.253    -0.240    -0.165    -0.157    -0.131    -0.123     0.034
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.051
    (0.000)   (
 k-point:  8
    -1.240    -1.236    -1.236    -1.227    -1.134    -1.123    -1.112
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.085    -1.074    -1.024    -0.995    -0.943    -0.922    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.880    -0.865    -0.857    -0.853    -0.851    -0.844
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.834    -0.830    -0.817    -0.805    -0.792    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.746    -0.746    -0.744    -0.703    -0.686    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.647    -0.623    -0.610    -0.606    -0.603    -0.587    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.562    -0.537    -0.518    -0.471    -0.471    -0.464
    (1.000)   (1.000)   (1.000)   (1.000)   (1.080)   (1.080)   (0.862)  
    -0.445    -0.442    -0.442    -0.439    -0.401    -0.349    -0.271
    (0.001)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.228    -0.196    -0.111    -0.041    -0.019     0.105     0.117
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.175     0.251     0.300     0.318
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.258    -1.257    -1.252    -1.250    -1.126    -1.120    -1.085
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.078    -1.052    -1.027    -0.940    -0.937    -0.924    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.893    -0.878    -0.875    -0.871    -0.867    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.833    -0.831    -0.787    -0.785    -0.782    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.722    -0.700    -0.688    -0.684    -0.677    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.616    -0.613    -0.609    -0.576    -0.566    -0.558
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.544    -0.519    -0.516    -0.475    -0.474    -0.450    -0.440
    (1.000)   (1.000)   (1.000)   (1.034)   (1.041)   (0.009)   (0.000)  
    -0.439    -0.419    -0.401    -0.390    -0.324    -0.267    -0.238
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.194    -0.130    -0.108    -0.055    -0.049    -0.012     0.072
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.117
    (0.000)   (
 k-point: 10
    -1.286    -1.286    -1.265    -1.265    -1.121    -1.118    -1.084
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.084    -0.990    -0.964    -0.948    -0.948    -0.941    -0.923
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.913    -0.909    -0.901    -0.899    -0.882    -0.880    -0.866
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.852    -0.847    -0.772    -0.771    -0.710    -0.703
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.695    -0.694    -0.675    -0.665    -0.662    -0.602
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.592    -0.586    -0.575    -0.575    -0.546    -0.511
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.508    -0.497    -0.487    -0.477    -0.460    -0.411    -0.410
    (1.000)   (1.000)   (1.000)   (1.013)   (0.426)   (0.000)   (0.000)  
    -0.330    -0.327    -0.221    -0.162    -0.089    -0.085     0.006
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.012     0.082     0.096     0.162     0.222
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1014.1279    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.36E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2442
 LARGEST POTENTIAL DIFFERENCE:  10.2728    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 26 :
           ---------------------

           BAND ENERGY          =     -19.3445668799   -4.10408580
           HXC  CORRECTION      =    7298.0830114551  604.14331404
           -------------------------------------------------------
           KINETIC  ENERGY      =     490.2928536090    2.82682334
           IONIC    ENERGY      =   -7229.0874047128  ************
           NONLOCAL ENERGY      =    -578.6330272312   -2.60454707
           HARTREE  ENERGY      =    4220.8271125459  708.45736236
           EXCHANGE CORRELATION =     -98.1404662643   -1.00230898
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0007942259    0.00060691
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -455.7594602938   99.20795700
           TOTAL ENERGY         =    -455.7598574067   99.20826045
  time for potential mixing  910.558180689811707
 1134  SCFLOOP # H*Psi  AFTER ITERATION 26
 914.172914028167725  SCFLOOP TIME  BEFORE ITERATION 27

  MAX AND MIN OF POTENTIAL     4.1300   -1.4777
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.13E-14

 after   3 iter., residual error = 0.775396E-03
 after   3 iter., residual error = 0.101529E-02
 after   3 iter., residual error = 0.114378E-02
 after   3 iter., residual error = 0.161909E-02
 after   3 iter., residual error = 0.112511E-02
 after   3 iter., residual error = 0.115492E-02
 after   3 iter., residual error = 0.166460E-02
 after   3 iter., residual error = 0.209628E-02
 after   3 iter., residual error = 0.179243E-02
 after   5 iter., residual error = 0.222579E-02

 The Fermi level (includes vxc(0)) is   -0.43600665 Ry

 vxc0(1)=   -0.62238547 Ry
 k-point:  1
    -1.402    -1.361    -1.358    -1.285    -1.208    -1.204    -1.194
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.134    -1.134    -1.103    -1.093    -1.081    -1.012    -1.009
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.008    -0.958    -0.937    -0.923    -0.894    -0.873    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.872    -0.857    -0.851    -0.841    -0.830    -0.803    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.790    -0.763    -0.745    -0.745    -0.736    -0.718    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.715    -0.712    -0.655    -0.649    -0.644    -0.618    -0.607
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.579    -0.579    -0.572    -0.572    -0.531    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.520    -0.504    -0.421    -0.408    -0.395    -0.385    -0.376
    (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.376    -0.323    -0.323    -0.226    -0.214     0.060     0.079
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.104     0.158     0.184     0.208     0.313     0.458
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.362    -1.350    -1.312    -1.257    -1.239    -1.200    -1.188
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.170    -1.139    -1.109    -1.084    -1.076    -0.992    -0.987
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.958    -0.943    -0.916    -0.915    -0.881    -0.874    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.840    -0.829    -0.828    -0.816    -0.813    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.783    -0.756    -0.727    -0.723    -0.708    -0.708
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.681    -0.681    -0.674    -0.653    -0.637    -0.602
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.569    -0.565    -0.552    -0.552    -0.543    -0.529
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.491    -0.474    -0.442    -0.438    -0.377    -0.375    -0.356
    (1.000)   (1.000)   (0.941)   (0.563)   (0.000)   (0.000)   (0.000)  
    -0.349    -0.338    -0.304    -0.134    -0.109    -0.100     0.104
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.126     0.146     0.168     0.250     0.354     0.375
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.340    -1.339    -1.279    -1.225    -1.224    -1.206    -1.197
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.163    -1.127    -1.123    -1.081    -1.027    -0.982    -0.978
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.949    -0.914    -0.887    -0.886    -0.862    -0.859    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.836    -0.834    -0.829    -0.814    -0.792    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.772    -0.733    -0.728    -0.725    -0.719    -0.714    -0.712
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.702    -0.699    -0.673    -0.623    -0.604    -0.597    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.563    -0.562    -0.549    -0.542    -0.518    -0.485
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.459    -0.439    -0.430    -0.398    -0.383    -0.368    -0.367
    (1.001)   (0.746)   (0.055)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.362    -0.351    -0.249    -0.188    -0.125    -0.034     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.049     0.118     0.170     0.195     0.216     0.272
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.344    -1.343    -1.266    -1.245    -1.220    -1.220    -1.164
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.150    -1.117    -1.104    -1.000    -0.994    -0.978    -0.976
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.968    -0.910    -0.877    -0.876    -0.861    -0.855    -0.853
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.836    -0.834    -0.793    -0.777    -0.776    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.748    -0.731    -0.726    -0.725    -0.714    -0.713    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.661    -0.648    -0.606    -0.602    -0.590    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.551    -0.548    -0.535    -0.531    -0.511    -0.496    -0.466
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.465    -0.418    -0.416    -0.379    -0.374    -0.367    -0.364
    (1.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.305    -0.303    -0.242    -0.203    -0.197    -0.183     0.006
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.029     0.045     0.060
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.321    -1.312    -1.300    -1.242    -1.235    -1.225    -1.218
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.177    -1.136    -1.123    -1.106    -1.029    -0.954    -0.952
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.947    -0.934    -0.906    -0.900    -0.879    -0.864    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.832    -0.825    -0.824    -0.819    -0.819    -0.809    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.772    -0.772    -0.768    -0.757    -0.711    -0.702
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.668    -0.667    -0.663    -0.634    -0.604    -0.604
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.584    -0.577    -0.519    -0.514    -0.514    -0.500
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.476    -0.450    -0.436    -0.425    -0.399    -0.399    -0.373
    (1.000)   (1.052)   (0.417)   (0.005)   (0.000)   (0.000)   (0.000)  
    -0.359    -0.278    -0.228    -0.075    -0.042    -0.033    -0.020
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.148     0.172     0.216     0.230     0.299     0.410
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.308    -1.308    -1.282    -1.255    -1.233    -1.214    -1.198
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.150    -1.147    -1.125    -1.078    -0.993    -0.940    -0.940
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.922    -0.920    -0.908    -0.885    -0.883    -0.880    -0.842
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.822    -0.819    -0.812    -0.811    -0.807    -0.785    -0.784
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.768    -0.765    -0.763    -0.725    -0.694    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.661    -0.646    -0.622    -0.610    -0.602    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.562    -0.530    -0.499    -0.495    -0.468    -0.467
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.464    -0.434    -0.415    -0.413    -0.401    -0.383    -0.349
    (1.000)   (0.207)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.301    -0.293    -0.191    -0.119    -0.076     0.016     0.085
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.087     0.172     0.196     0.232     0.252
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.323    -1.322    -1.280    -1.275    -1.228    -1.219    -1.160
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.143    -1.135    -1.123    -0.976    -0.970    -0.943    -0.936
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.927    -0.927    -0.917    -0.885    -0.883    -0.876    -0.848
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.848    -0.806    -0.805    -0.791    -0.791    -0.783    -0.775
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.765    -0.744    -0.689    -0.671    -0.665    -0.664
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.655    -0.637    -0.633    -0.621    -0.620    -0.609    -0.586
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.507    -0.506    -0.492    -0.490    -0.483    -0.477    -0.475
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.434    -0.427    -0.420    -0.400    -0.398    -0.325    -0.324
    (0.225)   (0.011)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.255    -0.219    -0.168    -0.163    -0.116    -0.115     0.054
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.074
    (0.000)   (
 k-point:  8
    -1.311    -1.308    -1.307    -1.297    -1.200    -1.189    -1.181
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.153    -1.139    -1.096    -1.052    -0.987    -0.957    -0.934
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.922    -0.907    -0.890    -0.882    -0.851    -0.849    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.830    -0.826    -0.822    -0.817    -0.815    -0.814    -0.781
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.751    -0.722    -0.722    -0.703    -0.670    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.643    -0.616    -0.606    -0.602    -0.595    -0.568    -0.568
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.541    -0.506    -0.493    -0.457    -0.436    -0.436
    (1.000)   (1.000)   (1.000)   (1.000)   (1.004)   (0.421)   (0.408)  
    -0.416    -0.410    -0.399    -0.399    -0.383    -0.337    -0.286
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.263    -0.189    -0.128    -0.081    -0.016     0.066     0.108
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.182     0.233     0.300     0.330
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.329    -1.328    -1.323    -1.321    -1.191    -1.185    -1.151
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.142    -1.118    -1.094    -0.984    -0.976    -0.975    -0.947
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.924    -0.918    -0.884    -0.881    -0.855    -0.854    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.837    -0.835    -0.802    -0.802    -0.787    -0.779
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.706    -0.698    -0.683    -0.678    -0.666    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.609    -0.605    -0.602    -0.560    -0.546    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.522    -0.505    -0.487    -0.480    -0.452    -0.443    -0.437
    (1.000)   (1.000)   (1.000)   (1.000)   (1.025)   (1.027)   (0.535)  
    -0.404    -0.404    -0.367    -0.358    -0.326    -0.263    -0.252
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.195    -0.128    -0.111    -0.050    -0.026     0.001     0.085
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.131
    (0.000)   (
 k-point: 10
    -1.356    -1.356    -1.336    -1.336    -1.186    -1.182    -1.142
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.142    -1.059    -1.038    -0.995    -0.993    -0.981    -0.961
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.929    -0.923    -0.887    -0.886    -0.885    -0.885    -0.848
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.847    -0.843    -0.841    -0.779    -0.778    -0.742    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.704    -0.685    -0.684    -0.669    -0.669    -0.658    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.583    -0.578    -0.569    -0.541    -0.541    -0.488
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.478    -0.471    -0.456    -0.453    -0.381    -0.379
    (1.000)   (1.000)   (1.000)   (1.004)   (1.016)   (0.000)   (0.000)  
    -0.357    -0.282    -0.225    -0.167    -0.137    -0.102    -0.086
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.029     0.001     0.090     0.168     0.222
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1023.8925    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2602
 LARGEST POTENTIAL DIFFERENCE:  11.7394    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 27 :
           ---------------------

           BAND ENERGY          =     -21.0314983944   -1.68693151
           HXC  CORRECTION      =    7411.6695174590  113.58650600
           -------------------------------------------------------
           KINETIC  ENERGY      =     490.5635515334    0.27069792
           IONIC    ENERGY      =   -7344.7942240959  ************
           NONLOCAL ENERGY      =    -578.4703432909    0.16268394
           HARTREE  ENERGY      =    4372.9887898472  152.16167730
           EXCHANGE CORRELATION =     -98.4207428591   -0.28027659
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0010866110   -0.00029239
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -419.1516432982   36.60781700
           TOTAL ENERGY         =    -419.1521866037   36.60767080
  time for potential mixing  943.604803442955017
 1176  SCFLOOP # H*Psi  AFTER ITERATION 27
 947.219534516334534  SCFLOOP TIME  BEFORE ITERATION 28

  MAX AND MIN OF POTENTIAL     4.2075   -1.4015
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.14E-14

 after   3 iter., residual error = 0.845900E-03
 after   3 iter., residual error = 0.104255E-02
 after   3 iter., residual error = 0.109925E-02
 after   3 iter., residual error = 0.139882E-02
 after   3 iter., residual error = 0.105586E-02
 after   3 iter., residual error = 0.116524E-02
 after   3 iter., residual error = 0.170094E-02
 after   3 iter., residual error = 0.159649E-02
 after   3 iter., residual error = 0.209531E-02
 after   4 iter., residual error = 0.266879E-02

 The Fermi level (includes vxc(0)) is   -0.41074621 Ry

 vxc0(1)=   -0.62205197 Ry
 k-point:  1
    -1.343    -1.275    -1.266    -1.191    -1.147    -1.134    -1.109
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.090    -1.042    -1.020    -1.020    -1.015    -0.998    -0.979
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.969    -0.965    -0.959    -0.936    -0.909    -0.886    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.886    -0.857    -0.854    -0.837    -0.832    -0.803    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.787    -0.786    -0.771    -0.745    -0.738    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.736    -0.736    -0.676    -0.663    -0.661    -0.641    -0.638
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.615    -0.614    -0.583    -0.583    -0.542    -0.542
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.516    -0.487    -0.406    -0.393    -0.360    -0.355    -0.333
    (1.000)   (1.000)   (0.094)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.333    -0.282    -0.282    -0.222    -0.213     0.063     0.085
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.129     0.202     0.208     0.228     0.315     0.457
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.299    -1.259    -1.223    -1.169    -1.161    -1.107    -1.105
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.089    -1.057    -1.054    -1.005    -0.993    -0.991    -0.987
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.949    -0.945    -0.932    -0.929    -0.889    -0.888    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.849    -0.845    -0.844    -0.841    -0.826    -0.818    -0.812
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.794    -0.776    -0.753    -0.742    -0.737    -0.736
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.713    -0.706    -0.689    -0.674    -0.663    -0.625
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.608    -0.608    -0.606    -0.585    -0.542    -0.516    -0.511
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.467    -0.446    -0.409    -0.406    -0.351    -0.334    -0.328
    (1.000)   (1.000)   (0.269)   (0.078)   (0.000)   (0.000)   (0.000)  
    -0.312    -0.306    -0.296    -0.128    -0.109    -0.045     0.107
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.129     0.156     0.180     0.251     0.343     0.362
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.260    -1.251    -1.189    -1.143    -1.136    -1.126    -1.101
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.087    -1.043    -1.036    -1.007    -0.991    -0.978    -0.975
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.950    -0.927    -0.893    -0.890    -0.876    -0.872    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.840    -0.840    -0.833    -0.819    -0.812    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.783    -0.755    -0.754    -0.750    -0.749    -0.738    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.725    -0.712    -0.686    -0.646    -0.644    -0.634    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.602    -0.594    -0.534    -0.511    -0.499    -0.459
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.435    -0.415    -0.397    -0.370    -0.345    -0.334    -0.325
    (1.000)   (0.795)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.325    -0.307    -0.237    -0.182    -0.104    -0.034     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.039     0.105     0.169     0.195     0.217
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.258    -1.257    -1.173    -1.152    -1.129    -1.128    -1.084
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.083    -1.033    -1.023    -0.992    -0.983    -0.972    -0.958
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.931    -0.909    -0.884    -0.882    -0.874    -0.864    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.856    -0.840    -0.837    -0.800    -0.798    -0.785    -0.777
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.762    -0.758    -0.742    -0.734    -0.732    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.680    -0.651    -0.639    -0.638    -0.625    -0.610
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.545    -0.514    -0.511    -0.497    -0.496    -0.478
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.474    -0.392    -0.387    -0.370    -0.365    -0.325    -0.325
    (1.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.286    -0.285    -0.219    -0.203    -0.177    -0.176     0.005
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.023     0.058     0.072
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.255    -1.216    -1.213    -1.150    -1.146    -1.145    -1.129
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.091    -1.050    -1.048    -1.018    -0.996    -0.963    -0.961
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.945    -0.937    -0.914    -0.909    -0.878    -0.866    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.841    -0.838    -0.837    -0.836    -0.819    -0.808
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.786    -0.785    -0.779    -0.777    -0.726    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.712    -0.711    -0.711    -0.689    -0.658    -0.643    -0.639
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.622    -0.596    -0.528    -0.485    -0.479    -0.479
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.451    -0.424    -0.403    -0.396    -0.359    -0.359    -0.342
    (1.000)   (1.059)   (0.024)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.328    -0.274    -0.224    -0.065    -0.033     0.014     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.151     0.174     0.220     0.233     0.299     0.403
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.227    -1.216    -1.192    -1.169    -1.146    -1.122    -1.116
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.064    -1.062    -1.061    -0.999    -0.973    -0.946    -0.945
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.935    -0.925    -0.900    -0.891    -0.888    -0.873    -0.844
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.833    -0.830    -0.828    -0.822    -0.801    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.777    -0.773    -0.771    -0.743    -0.716    -0.713
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.704    -0.696    -0.679    -0.653    -0.640    -0.639    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.603    -0.583    -0.533    -0.476    -0.463    -0.449    -0.433
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.433    -0.412    -0.378    -0.373    -0.369    -0.350    -0.327
    (1.001)   (0.567)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.283    -0.247    -0.186    -0.114    -0.058     0.019     0.074
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.086     0.160     0.198     0.229     0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.234    -1.234    -1.189    -1.187    -1.142    -1.129    -1.077
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.065    -1.059    -1.056    -0.952    -0.950    -0.946    -0.941
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.938    -0.921    -0.894    -0.893    -0.884    -0.866    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.859    -0.819    -0.818    -0.812    -0.812    -0.794    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.773    -0.733    -0.720    -0.714    -0.703    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.666    -0.657    -0.650    -0.650    -0.628    -0.560
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.492    -0.492    -0.482    -0.462    -0.458    -0.454    -0.444
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.439    -0.418    -0.407    -0.361    -0.360    -0.324    -0.321
    (1.000)   (1.019)   (0.128)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.232    -0.210    -0.163    -0.152    -0.119    -0.113     0.062
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.086
    (0.000)   (
 k-point:  8
    -1.225    -1.217    -1.216    -1.207    -1.124    -1.111    -1.092
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.071    -1.069    -1.011    -0.995    -0.971    -0.953    -0.935
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.927    -0.914    -0.892    -0.889    -0.860    -0.851    -0.845
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.841    -0.834    -0.831    -0.827    -0.820    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.765    -0.731    -0.731    -0.717    -0.697    -0.695
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.663    -0.654    -0.644    -0.640    -0.621    -0.611    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.532    -0.490    -0.469    -0.438    -0.399    -0.399
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.003)   (0.003)  
    -0.389    -0.372    -0.363    -0.363    -0.360    -0.325    -0.258
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.234    -0.186    -0.103    -0.037    -0.014     0.098     0.111
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.182     0.227     0.298     0.316
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.241    -1.239    -1.233    -1.231    -1.118    -1.112    -1.079
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.078    -1.041    -1.014    -0.970    -0.964    -0.933    -0.928
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.924    -0.919    -0.896    -0.894    -0.868    -0.867    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.842    -0.840    -0.815    -0.815    -0.795    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.721    -0.706    -0.705    -0.696    -0.688    -0.656
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.635    -0.632    -0.625    -0.595    -0.578    -0.507
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.507    -0.487    -0.464    -0.446    -0.433    -0.417    -0.406
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (0.941)   (0.105)  
    -0.362    -0.361    -0.350    -0.329    -0.310    -0.252    -0.251
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.185    -0.121    -0.119    -0.053    -0.031     0.001     0.084
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.136
    (0.000)   (
 k-point: 10
    -1.268    -1.268    -1.246    -1.246    -1.116    -1.113    -1.096
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.096    -0.990    -0.981    -0.954    -0.950    -0.930    -0.929
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.925    -0.921    -0.910    -0.909    -0.897    -0.896    -0.865
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.851    -0.847    -0.787    -0.786    -0.750    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.702    -0.696    -0.691    -0.689    -0.681    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.630    -0.590    -0.587    -0.544    -0.530    -0.527    -0.524
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.524    -0.458    -0.444    -0.438    -0.433    -0.345    -0.336
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (0.000)   (0.000)  
    -0.333    -0.243    -0.225    -0.155    -0.145    -0.087    -0.077
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.007     0.011     0.092     0.163     0.220
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1004.9057    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.37E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2636
 LARGEST POTENTIAL DIFFERENCE:  12.4686    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 28 :
           ---------------------

           BAND ENERGY          =     -19.9492568675    1.08224153
           HXC  CORRECTION      =    7478.8591429249   67.18962547
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.3010169093   -4.26253462
           IONIC    ENERGY      =   -7412.4189949235  -67.62477083
           NONLOCAL ENERGY      =    -572.6904217782    5.77992151
           HARTREE  ENERGY      =    4457.1383310775   84.14954123
           EXCHANGE CORRELATION =     -98.2905544456    0.13018841
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0003663505    0.00072026
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -400.9789374632   18.17270583
           TOTAL ENERGY         =    -400.9791206385   18.17306597
  time for potential mixing  975.873027682304382
 1217  SCFLOOP # H*Psi  AFTER ITERATION 28
 979.487758994102478  SCFLOOP TIME  BEFORE ITERATION 29

  MAX AND MIN OF POTENTIAL     4.1688   -1.3899
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.13E-14

 after   3 iter., residual error = 0.165192E-03
 after   3 iter., residual error = 0.181727E-03
 after   3 iter., residual error = 0.189542E-03
 after   3 iter., residual error = 0.196366E-03
 after   3 iter., residual error = 0.207520E-03
 after   3 iter., residual error = 0.198197E-03
 after   3 iter., residual error = 0.261435E-03
 after   3 iter., residual error = 0.315782E-03
 after   3 iter., residual error = 0.305234E-03
 after   3 iter., residual error = 0.619524E-03

 The Fermi level (includes vxc(0)) is   -0.42480664 Ry

 vxc0(1)=   -0.62161266 Ry
 k-point:  1
    -1.332    -1.258    -1.248    -1.172    -1.135    -1.118    -1.088
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.071    -1.023    -1.002    -1.001    -0.996    -0.977    -0.960
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.954    -0.953    -0.948    -0.932    -0.907    -0.888    -0.888
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.877    -0.840    -0.835    -0.818    -0.817    -0.799    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.775    -0.775    -0.771    -0.740    -0.736    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.733    -0.731    -0.671    -0.663    -0.659    -0.637    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.611    -0.604    -0.603    -0.568    -0.567    -0.564    -0.564
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.521    -0.495    -0.417    -0.401    -0.379    -0.373    -0.356
    (1.000)   (1.000)   (0.019)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.356    -0.308    -0.308    -0.230    -0.220     0.060     0.083
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.138     0.201     0.219     0.235     0.312     0.455
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.288    -1.241    -1.205    -1.151    -1.144    -1.087    -1.087
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.071    -1.041    -1.034    -0.984    -0.973    -0.973    -0.967
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.934    -0.932    -0.918    -0.918    -0.890    -0.888    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.846    -0.828    -0.823    -0.811    -0.808    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.788    -0.766    -0.746    -0.738    -0.734    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.704    -0.701    -0.687    -0.673    -0.657    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.597    -0.597    -0.591    -0.575    -0.548    -0.537    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.481    -0.460    -0.427    -0.422    -0.362    -0.356    -0.346
    (1.000)   (1.000)   (0.578)   (0.179)   (0.000)   (0.000)   (0.000)  
    -0.335    -0.329    -0.300    -0.134    -0.114    -0.033     0.105
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.127     0.166     0.186     0.249     0.333     0.357
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.246    -1.233    -1.170    -1.125    -1.120    -1.106    -1.081
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.067    -1.024    -1.018    -0.989    -0.971    -0.959    -0.958
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.934    -0.916    -0.885    -0.884    -0.864    -0.864    -0.852
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.836    -0.832    -0.830    -0.818    -0.811    -0.804    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.749    -0.748    -0.746    -0.744    -0.737    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.722    -0.713    -0.682    -0.639    -0.634    -0.622    -0.608
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.598    -0.592    -0.586    -0.543    -0.530    -0.512    -0.473
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.449    -0.430    -0.415    -0.384    -0.367    -0.352    -0.348
    (1.000)   (0.928)   (0.007)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.348    -0.302    -0.233    -0.181    -0.092    -0.034     0.031
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.044     0.106     0.165     0.191     0.214
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.241    -1.239    -1.153    -1.133    -1.110    -1.109    -1.065
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.065    -1.014    -1.005    -0.973    -0.965    -0.954    -0.941
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.898    -0.878    -0.878    -0.869    -0.857    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.826    -0.823    -0.795    -0.794    -0.774    -0.771
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.750    -0.750    -0.741    -0.730    -0.728    -0.706
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.689    -0.672    -0.644    -0.628    -0.628    -0.613    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.550    -0.548    -0.525    -0.524    -0.503    -0.497    -0.484
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.408    -0.406    -0.377    -0.368    -0.348    -0.347
    (1.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.300    -0.300    -0.220    -0.210    -0.169    -0.164     0.008
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.030     0.046     0.065
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.244    -1.197    -1.195    -1.131    -1.128    -1.126    -1.110
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.071    -1.032    -1.030    -0.997    -0.979    -0.945    -0.943
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.930    -0.920    -0.900    -0.896    -0.859    -0.849    -0.844
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.841    -0.840    -0.837    -0.831    -0.823    -0.810    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.788    -0.787    -0.787    -0.781    -0.772    -0.724    -0.716
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.700    -0.699    -0.697    -0.682    -0.648    -0.633    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.612    -0.611    -0.587    -0.527    -0.501    -0.501    -0.494
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.465    -0.436    -0.420    -0.411    -0.381    -0.381    -0.361
    (1.000)   (1.082)   (0.102)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.347    -0.278    -0.224    -0.069    -0.037     0.026     0.044
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.150     0.171     0.227     0.236     0.297     0.400
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.212    -1.198    -1.173    -1.151    -1.126    -1.103    -1.098
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.045    -1.043    -1.043    -0.979    -0.956    -0.930    -0.927
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.918    -0.910    -0.882    -0.874    -0.871    -0.855    -0.836
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.834    -0.830    -0.830    -0.825    -0.815    -0.796    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.779    -0.777    -0.772    -0.735    -0.712    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.694    -0.689    -0.668    -0.644    -0.630    -0.627    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.595    -0.579    -0.531    -0.489    -0.482    -0.461    -0.454
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.453    -0.424    -0.397    -0.395    -0.386    -0.368    -0.340
    (1.000)   (0.295)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.288    -0.235    -0.186    -0.113    -0.046     0.018     0.081
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.084     0.154     0.196     0.221
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.217    -1.216    -1.171    -1.169    -1.123    -1.110    -1.058
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.045    -1.040    -1.038    -0.935    -0.934    -0.927    -0.924
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.921    -0.901    -0.879    -0.877    -0.869    -0.864    -0.858
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.820    -0.819    -0.806    -0.806    -0.792    -0.787
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.779    -0.774    -0.720    -0.705    -0.701    -0.692    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.659    -0.649    -0.643    -0.642    -0.615    -0.546
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.504    -0.504    -0.479    -0.479    -0.470    -0.467    -0.462
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.443    -0.427    -0.413    -0.381    -0.380    -0.327    -0.320
    (1.011)   (0.668)   (0.002)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.237    -0.220    -0.154    -0.152    -0.123    -0.117     0.049
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.074
    (0.000)   (
 k-point:  8
    -1.208    -1.199    -1.197    -1.189    -1.106    -1.092    -1.073
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.052    -1.051    -0.995    -0.974    -0.953    -0.935    -0.918
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.909    -0.897    -0.876    -0.873    -0.853    -0.845    -0.844
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.841    -0.834    -0.829    -0.828    -0.817    -0.811    -0.793
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.789    -0.756    -0.735    -0.735    -0.708    -0.693    -0.692
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.653    -0.641    -0.629    -0.625    -0.613    -0.601    -0.601
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.571    -0.537    -0.501    -0.483    -0.444    -0.420    -0.420
    (1.000)   (1.000)   (1.000)   (1.000)   (1.006)   (0.084)   (0.081)  
    -0.401    -0.391    -0.386    -0.386    -0.374    -0.332    -0.260
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.221    -0.187    -0.103    -0.025    -0.014     0.110     0.111
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.180     0.232     0.297
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.224    -1.221    -1.214    -1.212    -1.100    -1.094    -1.060
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.060    -1.022    -0.995    -0.952    -0.945    -0.916    -0.909
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.908    -0.903    -0.882    -0.879    -0.870    -0.869    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.833    -0.831    -0.804    -0.802    -0.788    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.718    -0.702    -0.699    -0.692    -0.682    -0.643
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.639    -0.628    -0.626    -0.616    -0.583    -0.564    -0.523
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.523    -0.490    -0.478    -0.445    -0.436    -0.433    -0.408
    (1.000)   (1.000)   (1.000)   (1.003)   (1.080)   (1.060)   (0.000)  
    -0.384    -0.384    -0.359    -0.346    -0.317    -0.255    -0.242
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.186    -0.122    -0.111    -0.052    -0.037    -0.006     0.073
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.128
    (0.000)   (
 k-point: 10
    -1.251    -1.251    -1.227    -1.227    -1.097    -1.094    -1.079
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.078    -0.972    -0.964    -0.935    -0.932    -0.913    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.909    -0.906    -0.900    -0.896    -0.895    -0.895    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.848    -0.843    -0.777    -0.775    -0.733    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.712    -0.698    -0.696    -0.683    -0.681    -0.673    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.616    -0.593    -0.590    -0.540    -0.540    -0.535    -0.515
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.512    -0.473    -0.457    -0.454    -0.450    -0.359    -0.358
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.000)   (0.000)  
    -0.332    -0.269    -0.221    -0.211    -0.153    -0.085    -0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.011     0.022     0.095     0.158     0.217
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   999.0062    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.36E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2512
 LARGEST POTENTIAL DIFFERENCE:  11.8138    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 29 :
           ---------------------

           BAND ENERGY          =     -19.1540478032    0.79520906
           HXC  CORRECTION      =    7426.2305141561  -52.62862877
           -------------------------------------------------------
           KINETIC  ENERGY      =     486.3508990650    0.04988216
           IONIC    ENERGY      =   -7358.7542221928   53.66477273
           NONLOCAL ENERGY      =    -572.9812388315   -0.29081705
           HARTREE  ENERGY      =    4386.0169023147  -71.12142876
           EXCHANGE CORRELATION =     -98.1345936416    0.15596080
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0001915089    0.00017484
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -418.5204801680  -17.54154270
           TOTAL ENERGY         =    -418.5205759224  -17.54145528
  time for potential mixing  1007.42788887023926
 1257  SCFLOOP # H*Psi  AFTER ITERATION 29
 1011.04262137413025  SCFLOOP TIME  BEFORE ITERATION 30

  MAX AND MIN OF POTENTIAL     3.8359   -1.1091
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.13E-14

 after   3 iter., residual error = 0.753978E-02
 after   3 iter., residual error = 0.964253E-02
 after   3 iter., residual error = 0.110790E-01
 after   3 iter., residual error = 0.128445E-01
 after   3 iter., residual error = 0.114693E-01
 after   3 iter., residual error = 0.128462E-01
 after   3 iter., residual error = 0.159019E-01
 after   3 iter., residual error = 0.164016E-01
 after   3 iter., residual error = 0.192656E-01
 after   3 iter., residual error = 0.257334E-01

 The Fermi level (includes vxc(0)) is   -0.53327356 Ry

 vxc0(1)=   -0.62201024 Ry
 k-point:  1
    -1.111    -1.042    -1.014    -0.984    -0.955    -0.938    -0.928
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.914    -0.910    -0.910    -0.907    -0.888    -0.865    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.802    -0.793    -0.788    -0.768    -0.756    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.749    -0.749    -0.743    -0.733    -0.727    -0.724    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.688    -0.671    -0.670    -0.665    -0.661    -0.658
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.650    -0.642    -0.641    -0.635    -0.629    -0.606    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.601    -0.599    -0.585    -0.584    -0.574    -0.568    -0.564
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.560    -0.556    -0.530    -0.526    -0.516    -0.515
    (1.000)   (1.000)   (1.001)   (0.141)   (0.028)   (0.000)   (0.000)  
    -0.511    -0.446    -0.380    -0.293    -0.262     0.007     0.024
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.144     0.254     0.322     0.425     0.436     0.466
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.060    -0.997    -0.971    -0.950    -0.926    -0.915    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.891    -0.873    -0.868    -0.861    -0.856    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.789    -0.788    -0.779    -0.775    -0.758    -0.751
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.746    -0.746    -0.741    -0.739    -0.738    -0.729    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.709    -0.705    -0.702    -0.698    -0.694    -0.676    -0.671
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.653    -0.652    -0.644    -0.639    -0.623    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.617    -0.601    -0.588    -0.584    -0.579    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.552    -0.547    -0.529    -0.527    -0.520    -0.505
    (1.000)   (1.007)   (1.056)   (0.115)   (0.059)   (0.001)   (0.000)  
    -0.441    -0.356    -0.276    -0.184    -0.131     0.054     0.072
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.183     0.194     0.289     0.294     0.301     0.363
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -0.986    -0.950    -0.928    -0.923    -0.916    -0.904    -0.881
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.861    -0.857    -0.841    -0.823    -0.818    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.773    -0.769    -0.754    -0.753    -0.752    -0.750
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.746    -0.744    -0.742    -0.741    -0.739    -0.729    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.722    -0.713    -0.705    -0.700    -0.692    -0.684
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.658    -0.644    -0.644    -0.637    -0.610    -0.609
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.608    -0.599    -0.583    -0.581    -0.573    -0.567    -0.563
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.546    -0.544    -0.538    -0.531    -0.507    -0.447
    (1.002)   (1.071)   (1.083)   (0.847)   (0.242)   (0.000)   (0.000)  
    -0.362    -0.262    -0.164    -0.081    -0.025     0.003     0.052
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.059     0.146     0.152     0.182     0.216
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.954    -0.950    -0.918    -0.917    -0.908    -0.906    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.881    -0.833    -0.832    -0.815    -0.812    -0.806    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.784    -0.783    -0.774    -0.771    -0.769    -0.766    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.752    -0.751    -0.731    -0.729    -0.727    -0.722
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.709    -0.701    -0.700    -0.676    -0.668    -0.658
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.651    -0.646    -0.635    -0.623    -0.610    -0.587    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.571    -0.568    -0.563    -0.543    -0.541    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.082)   (1.043)   (0.999)  
    -0.539    -0.489    -0.481    -0.446    -0.446    -0.442    -0.391
    (0.925)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.340    -0.308    -0.263    -0.260    -0.086    -0.085     0.038
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.039     0.118     0.122
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.014    -0.952    -0.927    -0.908    -0.893    -0.870    -0.869
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.856    -0.854    -0.854    -0.845    -0.831    -0.829
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.813    -0.813    -0.801    -0.797    -0.797    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.751    -0.742    -0.738    -0.736    -0.731    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.705    -0.704    -0.689    -0.680    -0.679    -0.674
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.660    -0.653    -0.652    -0.650    -0.639    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.615    -0.609    -0.607    -0.592    -0.592    -0.581
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.568    -0.534    -0.533    -0.516    -0.488    -0.436
    (1.000)   (1.000)   (0.516)   (0.402)   (0.000)   (0.000)   (0.000)  
    -0.367    -0.283    -0.202    -0.109    -0.047     0.102     0.120
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.228     0.261     0.267     0.340     0.361     0.406
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.951    -0.911    -0.894    -0.886    -0.873    -0.872    -0.867
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.852    -0.843    -0.837    -0.835    -0.831    -0.819
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.817    -0.816    -0.804    -0.804    -0.789    -0.779    -0.771
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.770    -0.764    -0.750    -0.739    -0.733    -0.731    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.703    -0.697    -0.693    -0.689    -0.680    -0.668    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.656    -0.641    -0.638    -0.624    -0.622    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.599    -0.594    -0.587    -0.573    -0.566    -0.561
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.538    -0.529    -0.527    -0.478    -0.419    -0.356
    (1.001)   (0.887)   (0.114)   (0.041)   (0.000)   (0.000)   (0.000)  
    -0.281    -0.190    -0.097    -0.013     0.016     0.056     0.094
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.099     0.175     0.219     0.254
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.922    -0.916    -0.899    -0.898    -0.893    -0.883    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.861    -0.858    -0.843    -0.836    -0.826    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.814    -0.808    -0.806    -0.780    -0.768    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.736    -0.732    -0.724    -0.722    -0.707    -0.705
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.697    -0.686    -0.682    -0.677    -0.676    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.652    -0.642    -0.620    -0.601    -0.594    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.563    -0.554    -0.553    -0.542    -0.540    -0.529
    (1.000)   (1.000)   (1.003)   (1.007)   (1.061)   (0.986)   (0.106)  
    -0.528    -0.450    -0.419    -0.405    -0.372    -0.314    -0.268
    (0.063)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.244    -0.224    -0.206    -0.203    -0.050    -0.038     0.045
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.052
    (0.000)   (
 k-point:  8
    -0.931    -0.902    -0.891    -0.889    -0.886    -0.876    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.866    -0.861    -0.859    -0.859    -0.845    -0.840    -0.840
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.838    -0.818    -0.799    -0.787    -0.775    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.753    -0.748    -0.737    -0.735    -0.718    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.668    -0.652    -0.641    -0.637    -0.637    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.621    -0.619    -0.617    -0.610    -0.609    -0.608
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.603    -0.581    -0.581    -0.578    -0.563    -0.555    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.014)  
    -0.536    -0.516    -0.504    -0.451    -0.387    -0.317    -0.250
    (0.636)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.179    -0.092     0.000     0.012     0.095     0.186     0.229
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.284     0.300     0.353
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.933    -0.925    -0.913    -0.911    -0.903    -0.900    -0.891
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.875    -0.873    -0.869    -0.866    -0.862    -0.857
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.851    -0.808    -0.803    -0.787    -0.784    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.752    -0.724    -0.717    -0.695    -0.694    -0.674    -0.671
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.654    -0.648    -0.638    -0.621    -0.619    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.599    -0.598    -0.593    -0.593    -0.582    -0.564
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.558    -0.553    -0.550    -0.545    -0.530    -0.527    -0.511
    (1.000)   (1.006)   (1.022)   (1.080)   (0.174)   (0.052)   (0.000)  
    -0.508    -0.422    -0.362    -0.318    -0.254    -0.208    -0.179
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.145    -0.114    -0.108    -0.067    -0.001     0.044     0.083
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.121
    (0.000)   (
 k-point: 10
    -0.957    -0.955    -0.937    -0.936    -0.926    -0.924    -0.904
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.904    -0.901    -0.897    -0.890    -0.887    -0.878    -0.876
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.860    -0.815    -0.814    -0.804    -0.799    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.704    -0.699    -0.655    -0.648    -0.647    -0.644
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.617    -0.612    -0.600    -0.600    -0.585    -0.584    -0.584
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.570    -0.565    -0.552    -0.545    -0.540    -0.540
    (1.000)   (1.000)   (1.000)   (1.009)   (1.072)   (1.020)   (0.999)  
    -0.539    -0.534    -0.533    -0.528    -0.498    -0.487    -0.463
    (0.959)   (0.474)   (0.388)   (0.072)   (0.000)   (0.000)   (0.000)  
    -0.462    -0.360    -0.271    -0.210    -0.128    -0.038     0.034
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.175     0.247     0.251     0.279
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   945.0335    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       980
 LARGEST POTENTIAL DIFFERENCE: 0.242737    
 WITH KINETIC ENERGY:    0.102754



           ITERATION NUMBER 30 :
           ---------------------

           BAND ENERGY          =     -11.1940244315    7.96002337
           HXC  CORRECTION      =    6475.1536986356  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     483.8217885011   -2.52911056
           IONIC    ENERGY      =   -6398.6668701082  960.08735208
           NONLOCAL ENERGY      =    -571.5026414601    1.47859737
           HARTREE  ENERGY      =    3272.7740306754  ************
           EXCHANGE CORRELATION =     -96.6365277475    1.49806589
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0016345159   -0.00144301
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -571.2291685245  ************
           TOTAL ENERGY         =    -571.2299857825  ************
  time for potential mixing  1039.10188925266266
 1297  SCFLOOP # H*Psi  AFTER ITERATION 30
 1042.71662259101868  SCFLOOP TIME  BEFORE ITERATION 31

  MAX AND MIN OF POTENTIAL     3.8785   -1.1373
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.14E-14

 after   3 iter., residual error = 0.852848E-03
 after   3 iter., residual error = 0.118837E-02
 after   3 iter., residual error = 0.172034E-02
 after   3 iter., residual error = 0.257514E-02
 after   3 iter., residual error = 0.138981E-02
 after   3 iter., residual error = 0.154366E-02
 after   3 iter., residual error = 0.222970E-02
 after   3 iter., residual error = 0.233168E-02
 after   3 iter., residual error = 0.213971E-02
 after   4 iter., residual error = 0.230550E-02

 The Fermi level (includes vxc(0)) is   -0.52796199 Ry

 vxc0(1)=   -0.62822228 Ry
 k-point:  1
    -1.129    -1.040    -1.013    -1.000    -0.968    -0.964    -0.941
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.910    -0.909    -0.908    -0.904    -0.899    -0.870    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.846    -0.824    -0.815    -0.810    -0.798    -0.791    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.747    -0.745    -0.741    -0.741    -0.731    -0.722    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.705    -0.701    -0.693    -0.687    -0.676    -0.665    -0.664
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.656    -0.654    -0.628    -0.626    -0.623    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.606    -0.606    -0.597    -0.596    -0.592    -0.591
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.577    -0.562    -0.519    -0.514    -0.508    -0.490
    (1.000)   (1.000)   (1.000)   (0.011)   (0.001)   (0.000)   (0.000)  
    -0.489    -0.447    -0.392    -0.299    -0.267    -0.001     0.015
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.136     0.245     0.305     0.406     0.413     0.449
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.080    -0.999    -0.970    -0.966    -0.938    -0.931    -0.920
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.890    -0.873    -0.865    -0.865    -0.856    -0.854
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.831    -0.802    -0.797    -0.790    -0.789    -0.781    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.761    -0.754    -0.752    -0.739    -0.736    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.707    -0.704    -0.696    -0.691    -0.690    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.661    -0.659    -0.648    -0.643    -0.641    -0.632
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.621    -0.617    -0.616    -0.602    -0.600    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.589    -0.569    -0.542    -0.513    -0.511    -0.504    -0.495
    (1.000)   (1.000)   (1.050)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.447    -0.360    -0.289    -0.189    -0.137     0.047     0.064
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.168     0.182     0.279     0.287     0.297     0.346
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.010    -0.974    -0.929    -0.924    -0.915    -0.914    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.881    -0.876    -0.855    -0.851    -0.830    -0.824    -0.816
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.813    -0.797    -0.789    -0.785    -0.769    -0.763    -0.760
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.759    -0.754    -0.750    -0.739    -0.737    -0.730    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.718    -0.717    -0.705    -0.699    -0.699    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.665    -0.663    -0.659    -0.645    -0.637    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.624    -0.606    -0.601    -0.590    -0.578    -0.572
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.535    -0.528    -0.519    -0.512    -0.501    -0.451
    (1.000)   (1.029)   (0.430)   (0.011)   (0.000)   (0.000)   (0.000)  
    -0.368    -0.270    -0.173    -0.095    -0.035    -0.001     0.045
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.051     0.128     0.143     0.171     0.205
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.984    -0.979    -0.916    -0.914    -0.904    -0.904    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.890    -0.855    -0.837    -0.830    -0.827    -0.812    -0.806
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.799    -0.793    -0.781    -0.775    -0.771    -0.768
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.760    -0.758    -0.735    -0.735    -0.729    -0.726
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.715    -0.696    -0.690    -0.686    -0.678    -0.664
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.663    -0.657    -0.646    -0.644    -0.624    -0.613    -0.606
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.591    -0.587    -0.573    -0.560    -0.556    -0.540    -0.536
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.076)   (1.044)  
    -0.531    -0.504    -0.482    -0.452    -0.433    -0.430    -0.401
    (0.670)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.345    -0.327    -0.259    -0.253    -0.105    -0.105     0.013
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.017     0.114     0.117
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.033    -0.954    -0.929    -0.926    -0.909    -0.903    -0.876
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.861    -0.858    -0.854    -0.852    -0.852    -0.835
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.814    -0.806    -0.806    -0.794    -0.792    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.760    -0.750    -0.745    -0.744    -0.744    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.734    -0.734    -0.725    -0.708    -0.690    -0.684    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.679    -0.657    -0.651    -0.647    -0.647    -0.646
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.633    -0.614    -0.605    -0.598    -0.589    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.571    -0.537    -0.519    -0.511    -0.486    -0.438
    (1.000)   (1.000)   (1.068)   (0.010)   (0.000)   (0.000)   (0.000)  
    -0.373    -0.288    -0.214    -0.114    -0.054     0.094     0.112
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.218     0.234     0.249     0.326     0.357     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.975    -0.934    -0.904    -0.904    -0.885    -0.878    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.865    -0.863    -0.853    -0.845    -0.837    -0.835    -0.825
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.824    -0.818    -0.804    -0.803    -0.794    -0.791    -0.768
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.761    -0.761    -0.748    -0.746    -0.735    -0.733
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.721    -0.714    -0.702    -0.693    -0.687    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.669    -0.665    -0.659    -0.653    -0.648    -0.632    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.613    -0.609    -0.600    -0.582    -0.568    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.015)  
    -0.541    -0.532    -0.527    -0.519    -0.482    -0.423    -0.360
    (1.065)   (0.790)   (0.331)   (0.013)   (0.000)   (0.000)   (0.000)  
    -0.286    -0.196    -0.107    -0.028     0.004     0.056     0.086
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.092     0.160     0.203     0.243
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.953    -0.949    -0.916    -0.907    -0.892    -0.891    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.870    -0.865    -0.863    -0.841    -0.838    -0.831    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.823    -0.816    -0.810    -0.810    -0.796    -0.788    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.765    -0.753    -0.752    -0.732    -0.730    -0.727    -0.721
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.705    -0.697    -0.696    -0.690    -0.687    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.664    -0.643    -0.641    -0.633    -0.619    -0.614    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.574    -0.569    -0.560    -0.558    -0.545    -0.539    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.017)   (1.083)   (0.673)  
    -0.528    -0.459    -0.412    -0.405    -0.378    -0.319    -0.285
    (0.398)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.251    -0.230    -0.202    -0.201    -0.065    -0.054     0.025
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.028
    (0.000)   (
 k-point:  8
    -0.957    -0.931    -0.921    -0.916    -0.889    -0.880    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.859    -0.858    -0.856    -0.849    -0.849    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.835    -0.816    -0.814    -0.784    -0.774    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.759    -0.756    -0.732    -0.731    -0.730    -0.700
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.679    -0.672    -0.672    -0.667    -0.666    -0.661
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.640    -0.629    -0.628    -0.618    -0.617    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.596    -0.572    -0.561    -0.560    -0.534    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.958)   (0.927)  
    -0.524    -0.514    -0.512    -0.457    -0.394    -0.323    -0.255
    (0.134)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.184    -0.098    -0.014    -0.009     0.085     0.174     0.207
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.268     0.287     0.346
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.962    -0.955    -0.942    -0.941    -0.902    -0.900    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.887    -0.878    -0.872    -0.869    -0.864    -0.863    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.857    -0.810    -0.806    -0.789    -0.787    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.729    -0.724    -0.706    -0.701    -0.698    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.671    -0.664    -0.661    -0.657    -0.649    -0.648    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.626    -0.613    -0.612    -0.601    -0.598    -0.573    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.562    -0.559    -0.554    -0.549    -0.530    -0.528    -0.499
    (1.000)   (1.000)   (1.000)   (1.003)   (0.585)   (0.365)   (0.000)  
    -0.491    -0.426    -0.363    -0.325    -0.261    -0.222    -0.185
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.143    -0.120    -0.114    -0.076    -0.012     0.033     0.065
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.103
    (0.000)   (
 k-point: 10
    -0.987    -0.985    -0.958    -0.958    -0.932    -0.931    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.896    -0.892    -0.888    -0.885    -0.885    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.871    -0.869    -0.816    -0.815    -0.807    -0.804    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.718    -0.712    -0.675    -0.666    -0.661    -0.661
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.630    -0.629    -0.621    -0.618    -0.615    -0.590    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.579    -0.569    -0.568    -0.562    -0.550    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.004)  
    -0.545    -0.535    -0.532    -0.531    -0.523    -0.520    -0.437
    (1.021)   (1.021)   (0.761)   (0.676)   (0.082)   (0.024)   (0.000)  
    -0.435    -0.367    -0.274    -0.217    -0.135    -0.047     0.026
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.087     0.155     0.212     0.228     0.259
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   934.6377    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.35E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1258
 LARGEST POTENTIAL DIFFERENCE: 0.666043    
 WITH KINETIC ENERGY:    0.102754



           ITERATION NUMBER 31 :
           ---------------------

           BAND ENERGY          =     -11.4617824749   -0.26775804
           HXC  CORRECTION      =    6433.4270597538  -41.72663888
           -------------------------------------------------------
           KINETIC  ENERGY      =     484.1591599174    0.33737142
           IONIC    ENERGY      =   -6357.1129340576   41.55393605
           NONLOCAL ENERGY      =    -571.9350680885   -0.43242663
           HARTREE  ENERGY      =    3236.2583256184  -36.51570506
           EXCHANGE CORRELATION =     -96.7891891963   -0.15266145
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0011411787    0.00049334
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -566.4384075233    4.79076100
           TOTAL ENERGY         =    -566.4389781127    4.79100767
  time for potential mixing  1071.31038749217987
 1338  SCFLOOP # H*Psi  AFTER ITERATION 31
 1074.92511641979218  SCFLOOP TIME  BEFORE ITERATION 32

  MAX AND MIN OF POTENTIAL     3.8981   -1.0788
  MAX AND MIN COMPLEX COMPONENT     0.13E-14 -0.14E-14

 after   3 iter., residual error = 0.621999E-03
 after   3 iter., residual error = 0.764613E-03
 after   3 iter., residual error = 0.109826E-02
 after   3 iter., residual error = 0.127859E-02
 after   3 iter., residual error = 0.908618E-03
 after   3 iter., residual error = 0.103790E-02
 after   3 iter., residual error = 0.138236E-02
 after   3 iter., residual error = 0.155665E-02
 after   3 iter., residual error = 0.144747E-02
 after   4 iter., residual error = 0.119674E-02

 The Fermi level (includes vxc(0)) is   -0.51067586 Ry

 vxc0(1)=   -0.62803451 Ry
 k-point:  1
    -1.084    -1.035    -1.021    -0.976    -0.939    -0.927    -0.924
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.921    -0.920    -0.915    -0.914    -0.871    -0.865    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.842    -0.808    -0.780    -0.756    -0.754    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.750    -0.742    -0.715    -0.706    -0.705    -0.699
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.686    -0.685    -0.678    -0.677    -0.662    -0.652
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.644    -0.637    -0.637    -0.626    -0.622    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.610    -0.602    -0.601    -0.581    -0.568    -0.566
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.555    -0.545    -0.501    -0.499    -0.487    -0.479
    (1.000)   (1.000)   (1.000)   (0.010)   (0.002)   (0.000)   (0.000)  
    -0.479    -0.440    -0.383    -0.304    -0.260    -0.014     0.002
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.124     0.237     0.328     0.418     0.455     0.470
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.034    -0.988    -0.977    -0.943    -0.912    -0.910    -0.908
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.895    -0.884    -0.878    -0.876    -0.855    -0.854    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.805    -0.791    -0.776    -0.776    -0.764    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.748    -0.744    -0.739    -0.729    -0.723    -0.714
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.712    -0.706    -0.705    -0.694    -0.677    -0.674    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.660    -0.653    -0.642    -0.642    -0.636    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.619    -0.617    -0.610    -0.604    -0.602    -0.590    -0.577
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.542    -0.529    -0.500    -0.493    -0.487    -0.483
    (1.000)   (1.000)   (1.011)   (0.005)   (0.000)   (0.000)   (0.000)  
    -0.434    -0.355    -0.282    -0.191    -0.125     0.035     0.051
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.167     0.206     0.276     0.293     0.305     0.367
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -0.961    -0.932    -0.930    -0.927    -0.905    -0.902    -0.891
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.882    -0.856    -0.852    -0.828    -0.824    -0.823    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.777    -0.776    -0.769    -0.764    -0.754    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.743    -0.741    -0.740    -0.739    -0.733    -0.728    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.707    -0.701    -0.696    -0.695    -0.691    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.670    -0.667    -0.659    -0.647    -0.630    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.608    -0.608    -0.593    -0.578    -0.563    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.536    -0.519    -0.517    -0.504    -0.494    -0.487    -0.441
    (1.000)   (1.061)   (0.992)   (0.048)   (0.000)   (0.000)   (0.000)  
    -0.359    -0.263    -0.168    -0.080    -0.024    -0.007     0.054
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.061     0.131     0.137     0.173     0.219
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.936    -0.934    -0.917    -0.915    -0.914    -0.912    -0.871
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.867    -0.838    -0.830    -0.811    -0.809    -0.807    -0.794
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.782    -0.780    -0.778    -0.770    -0.766    -0.763
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.749    -0.749    -0.730    -0.727    -0.726    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.694    -0.693    -0.678    -0.677    -0.674    -0.667
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.646    -0.644    -0.633    -0.630    -0.614    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.569    -0.555    -0.552    -0.543    -0.540    -0.513
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.679)  
    -0.512    -0.478    -0.475    -0.448    -0.421    -0.416    -0.395
    (0.509)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.343    -0.305    -0.251    -0.249    -0.126    -0.126     0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.052     0.126     0.128
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -0.987    -0.943    -0.933    -0.901    -0.880    -0.870    -0.870
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.869    -0.865    -0.859    -0.854    -0.822    -0.822    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.811    -0.810    -0.788    -0.777    -0.777    -0.767
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.764    -0.757    -0.756    -0.751    -0.751    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.711    -0.706    -0.696    -0.691    -0.682    -0.677
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.667    -0.660    -0.659    -0.649    -0.647    -0.633
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.620    -0.599    -0.593    -0.592    -0.573    -0.568
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.566    -0.518    -0.502    -0.489    -0.473    -0.426
    (1.000)   (1.000)   (1.017)   (0.018)   (0.000)   (0.000)   (0.000)  
    -0.361    -0.282    -0.207    -0.115    -0.043     0.083     0.101
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.211     0.276     0.280     0.332     0.379     0.405
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.927    -0.897    -0.893    -0.886    -0.874    -0.872    -0.859
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.847    -0.844    -0.841    -0.832    -0.826    -0.814
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.803    -0.799    -0.796    -0.791    -0.775    -0.770    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.759    -0.755    -0.748    -0.741    -0.736    -0.732
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.722    -0.698    -0.694    -0.693    -0.688    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.660    -0.658    -0.639    -0.625    -0.625    -0.616
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.608    -0.607    -0.588    -0.587    -0.561    -0.551    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.532    -0.521    -0.509    -0.499    -0.468    -0.412    -0.351
    (1.002)   (1.083)   (0.227)   (0.002)   (0.000)   (0.000)   (0.000)  
    -0.277    -0.190    -0.102    -0.012     0.023     0.052     0.089
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.098     0.177     0.201     0.257
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.904    -0.902    -0.894    -0.894    -0.885    -0.885    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.853    -0.853    -0.837    -0.835    -0.829    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.808    -0.790    -0.785    -0.772    -0.771    -0.762
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.759    -0.748    -0.728    -0.727    -0.713    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.700    -0.700    -0.696    -0.691    -0.685    -0.673    -0.663
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.656    -0.649    -0.622    -0.618    -0.603    -0.589
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.550    -0.543    -0.529    -0.526    -0.525    -0.513
    (1.000)   (1.000)   (1.000)   (1.012)   (1.033)   (1.048)   (0.598)  
    -0.512    -0.424    -0.413    -0.412    -0.362    -0.309    -0.267
    (0.532)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.228    -0.228    -0.207    -0.196    -0.080    -0.070     0.058
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060
    (0.000)   (
 k-point:  8
    -0.911    -0.888    -0.885    -0.883    -0.875    -0.874    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.866    -0.866    -0.865    -0.861    -0.860    -0.840    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.814    -0.813    -0.788    -0.788    -0.779    -0.777    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.768    -0.762    -0.758    -0.727    -0.715    -0.715    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.709    -0.686    -0.686    -0.682    -0.656    -0.653    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.634    -0.634    -0.630    -0.624    -0.618    -0.597    -0.591
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.562    -0.559    -0.548    -0.543    -0.529    -0.529
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.010)   (1.010)  
    -0.506    -0.505    -0.490    -0.448    -0.382    -0.314    -0.248
    (0.086)   (0.069)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.175    -0.091    -0.004     0.026     0.087     0.180     0.237
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.280     0.324     0.364
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.916    -0.909    -0.903    -0.902    -0.894    -0.894    -0.889
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.889    -0.889    -0.887    -0.875    -0.874    -0.844    -0.839
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.834    -0.803    -0.803    -0.787    -0.787    -0.748
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.737    -0.726    -0.699    -0.693    -0.692    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.672    -0.667    -0.657    -0.651    -0.647    -0.644    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.615    -0.612    -0.576    -0.574    -0.555    -0.555
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.541    -0.531    -0.519    -0.513    -0.512    -0.485
    (1.000)   (1.000)   (1.005)   (1.070)   (0.594)   (0.527)   (0.000)  
    -0.478    -0.403    -0.364    -0.323    -0.249    -0.189    -0.177
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.146    -0.119    -0.113    -0.065    -0.009     0.032     0.091
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.119
    (0.000)   (
 k-point: 10
    -0.941    -0.939    -0.930    -0.930    -0.915    -0.915    -0.912
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.911    -0.898    -0.897    -0.896    -0.894    -0.869    -0.867
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.845    -0.842    -0.817    -0.815    -0.791    -0.789    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.722    -0.714    -0.668    -0.656    -0.653    -0.652
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.632    -0.627    -0.607    -0.607    -0.606    -0.599    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.579    -0.572    -0.571    -0.541    -0.541    -0.541    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.008)  
    -0.527    -0.515    -0.514    -0.506    -0.495    -0.494    -0.429
    (1.023)   (0.814)   (0.760)   (0.092)   (0.000)   (0.000)   (0.000)  
    -0.427    -0.345    -0.275    -0.214    -0.125    -0.040     0.029
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.094     0.172     0.247     0.255     0.291
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   958.0242    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1482
 LARGEST POTENTIAL DIFFERENCE:  1.48040    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 32 :
           ---------------------

           BAND ENERGY          =     -10.4777746293    0.98400785
           HXC  CORRECTION      =    6342.3019151377  -91.12514462
           -------------------------------------------------------
           KINETIC  ENERGY      =     481.8545815810   -2.30457834
           IONIC    ENERGY      =   -6265.6972460989   91.41568796
           NONLOCAL ENERGY      =    -568.9370252491    2.99804284
           HARTREE  ENERGY      =    3144.8562244415  -91.40210118
           EXCHANGE CORRELATION =     -96.5660355420    0.22315365
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0009537855    0.00018739
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -565.5081088877    0.93029864
           TOTAL ENERGY         =    -565.5085857805    0.93039233
  time for potential mixing  1103.53906524181366
 1379  SCFLOOP # H*Psi  AFTER ITERATION 32
 1107.15379559993744  SCFLOOP TIME  BEFORE ITERATION 33

  MAX AND MIN OF POTENTIAL     3.9154   -1.0880
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.14E-14

 after   3 iter., residual error = 0.233376E-03
 after   3 iter., residual error = 0.307407E-03
 after   3 iter., residual error = 0.477533E-03
 after   3 iter., residual error = 0.538284E-03
 after   3 iter., residual error = 0.389166E-03
 after   3 iter., residual error = 0.473958E-03
 after   3 iter., residual error = 0.655117E-03
 after   3 iter., residual error = 0.774810E-03
 after   3 iter., residual error = 0.727417E-03
 after   4 iter., residual error = 0.870314E-03

 The Fermi level (includes vxc(0)) is   -0.49680969 Ry

 vxc0(1)=   -0.62942685 Ry
 k-point:  1
    -1.058    -1.039    -1.024    -0.961    -0.946    -0.945    -0.945
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.944    -0.913    -0.900    -0.890    -0.865    -0.864    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.860    -0.835    -0.789    -0.769    -0.768    -0.765    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.732    -0.725    -0.722    -0.720    -0.709    -0.708
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.691    -0.690    -0.683    -0.675    -0.668    -0.661    -0.661
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.644    -0.638    -0.636    -0.635    -0.628    -0.605
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.601    -0.599    -0.591    -0.586    -0.563    -0.555    -0.550
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.536    -0.527    -0.488    -0.485    -0.472    -0.468
    (1.000)   (1.000)   (1.000)   (0.015)   (0.003)   (0.000)   (0.000)  
    -0.467    -0.435    -0.380    -0.306    -0.250    -0.028    -0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.110     0.227     0.337     0.414     0.481     0.491
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.007    -0.992    -0.981    -0.935    -0.934    -0.926    -0.898
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.886    -0.882    -0.857    -0.851    -0.847    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.821    -0.804    -0.789    -0.788    -0.769    -0.764    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.754    -0.752    -0.743    -0.743    -0.734    -0.732    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.714    -0.692    -0.690    -0.681    -0.680    -0.676    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.659    -0.655    -0.647    -0.638    -0.631    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.621    -0.614    -0.594    -0.585    -0.584    -0.573    -0.565
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.553    -0.525    -0.518    -0.489    -0.479    -0.473    -0.472
    (1.000)   (1.000)   (1.002)   (0.024)   (0.000)   (0.000)   (0.000)  
    -0.427    -0.352    -0.280    -0.191    -0.114     0.021     0.038
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.154     0.224     0.269     0.293     0.313     0.379
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -0.941    -0.941    -0.929    -0.926    -0.925    -0.905    -0.882
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.871    -0.853    -0.851    -0.831    -0.831    -0.806    -0.797
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.789    -0.789    -0.773    -0.772    -0.759    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.758    -0.750    -0.730    -0.726    -0.716    -0.711    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.705    -0.701    -0.697    -0.691    -0.689    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.663    -0.654    -0.650    -0.641    -0.635    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.609    -0.604    -0.603    -0.585    -0.561    -0.549    -0.530
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.520    -0.508    -0.507    -0.492    -0.479    -0.475    -0.434
    (1.001)   (1.082)   (1.082)   (0.095)   (0.000)   (0.000)   (0.000)  
    -0.354    -0.260    -0.166    -0.078    -0.018    -0.015     0.057
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.066     0.124     0.136     0.174     0.225
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.931    -0.931    -0.930    -0.929    -0.907    -0.905    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.851    -0.834    -0.820    -0.818    -0.806    -0.804
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.802    -0.795    -0.783    -0.775    -0.770    -0.760    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.738    -0.730    -0.728    -0.726    -0.713    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.693    -0.686    -0.683    -0.679    -0.676    -0.673    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.658    -0.652    -0.647    -0.626    -0.622    -0.603    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.568    -0.547    -0.543    -0.534    -0.530    -0.497
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.432)  
    -0.496    -0.470    -0.468    -0.440    -0.409    -0.403    -0.392
    (0.297)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.342    -0.297    -0.243    -0.239    -0.143    -0.142     0.071
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.072     0.129     0.134
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -0.961    -0.948    -0.937    -0.894    -0.894    -0.888    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.882    -0.854    -0.845    -0.833    -0.822    -0.822    -0.819
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.801    -0.801    -0.796    -0.790    -0.783    -0.781
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.769    -0.752    -0.748    -0.748    -0.747    -0.746
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.729    -0.697    -0.697    -0.693    -0.687    -0.676    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.670    -0.665    -0.659    -0.632    -0.628    -0.618
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.607    -0.591    -0.588    -0.587    -0.558    -0.556
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.555    -0.554    -0.505    -0.489    -0.473    -0.464    -0.418
    (1.000)   (1.000)   (1.061)   (0.023)   (0.000)   (0.000)   (0.000)  
    -0.354    -0.279    -0.204    -0.115    -0.033     0.070     0.089
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.198     0.294     0.302     0.333     0.391     0.415
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.908    -0.907    -0.895    -0.890    -0.888    -0.865    -0.862
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.862    -0.852    -0.845    -0.831    -0.831    -0.816    -0.811
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.795    -0.794    -0.785    -0.784    -0.778    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.769    -0.757    -0.749    -0.744    -0.737    -0.721    -0.718
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.714    -0.711    -0.708    -0.702    -0.700    -0.672
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.668    -0.649    -0.644    -0.637    -0.636    -0.618    -0.601
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.597    -0.596    -0.575    -0.573    -0.551    -0.534    -0.527
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.524    -0.512    -0.494    -0.483    -0.460    -0.405    -0.344
    (1.000)   (1.033)   (0.176)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.271    -0.186    -0.099    -0.012     0.034     0.045     0.090
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.105     0.187     0.194     0.263
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.905    -0.905    -0.903    -0.903    -0.876    -0.876    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.859    -0.859    -0.850    -0.839    -0.818    -0.817
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.807    -0.799    -0.795    -0.767    -0.765    -0.762
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.745    -0.737    -0.732    -0.732    -0.710    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.695    -0.689    -0.683    -0.678    -0.678    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.648    -0.639    -0.613    -0.611    -0.593    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.567    -0.549    -0.527    -0.523    -0.510    -0.506    -0.498
    (1.000)   (1.000)   (1.000)   (1.000)   (1.063)   (1.071)   (0.510)  
    -0.496    -0.417    -0.417    -0.402    -0.350    -0.304    -0.264
    (0.333)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.232    -0.210    -0.204    -0.186    -0.092    -0.085     0.078
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.079
    (0.000)   (
 k-point:  8
    -0.904    -0.903    -0.891    -0.890    -0.881    -0.881    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.873    -0.857    -0.848    -0.842    -0.819    -0.802
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.800    -0.798    -0.786    -0.786    -0.782    -0.772    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.760    -0.750    -0.750    -0.741    -0.722    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.696    -0.694    -0.675    -0.656    -0.652    -0.651
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.651    -0.632    -0.620    -0.613    -0.595    -0.583    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.553    -0.538    -0.536    -0.530    -0.524    -0.523
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.503    -0.490    -0.474    -0.443    -0.376    -0.308    -0.242
    (0.945)   (0.039)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.170    -0.086     0.000     0.050     0.087     0.183     0.239
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.297     0.348     0.372
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.919    -0.918    -0.912    -0.911    -0.900    -0.900    -0.892
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.892    -0.885    -0.880    -0.869    -0.867    -0.823    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.817    -0.815    -0.803    -0.799    -0.784    -0.782    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.732    -0.726    -0.724    -0.716    -0.696    -0.682
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.672    -0.665    -0.660    -0.646    -0.640    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.615    -0.610    -0.608    -0.562    -0.558    -0.549    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.523    -0.511    -0.507    -0.499    -0.498    -0.471
    (1.000)   (1.000)   (1.048)   (1.083)   (0.603)   (0.502)   (0.000)  
    -0.465    -0.392    -0.367    -0.320    -0.242    -0.177    -0.174
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.151    -0.119    -0.108    -0.055    -0.010     0.029     0.107
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.130
    (0.000)   (
 k-point: 10
    -0.945    -0.945    -0.941    -0.941    -0.912    -0.911    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.910    -0.909    -0.907    -0.885    -0.884    -0.848    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.824    -0.813    -0.809    -0.788    -0.786    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.758    -0.721    -0.712    -0.682    -0.679    -0.659    -0.654
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.632    -0.628    -0.624    -0.591    -0.591    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.568    -0.568    -0.522    -0.522    -0.519    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.004)  
    -0.511    -0.502    -0.502    -0.495    -0.472    -0.469    -0.419
    (1.048)   (0.900)   (0.866)   (0.221)   (0.000)   (0.000)   (0.000)  
    -0.417    -0.334    -0.278    -0.212    -0.119    -0.037     0.031
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.098     0.178     0.251     0.280     0.314
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   974.0010    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.32E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1536
 LARGEST POTENTIAL DIFFERENCE:  2.19188    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 33 :
           ---------------------

           BAND ENERGY          =     -10.0406008970    0.43717373
           HXC  CORRECTION      =    6288.3861282851  -53.91578685
           -------------------------------------------------------
           KINETIC  ENERGY      =     481.5806257906   -0.27395579
           IONIC    ENERGY      =   -6211.4032765057   54.29396959
           NONLOCAL ENERGY      =    -568.6040784670    0.33294678
           HARTREE  ENERGY      =    3093.1190748553  -51.73714959
           EXCHANGE CORRELATION =     -96.5538601603    0.01217538
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0014213456   -0.00046756
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -562.8803562873    2.62775260
           TOTAL ENERGY         =    -562.8810669601    2.62751882
  time for potential mixing  1135.75176298618317
 1420  SCFLOOP # H*Psi  AFTER ITERATION 33
 1139.36649107933044  SCFLOOP TIME  BEFORE ITERATION 34

  MAX AND MIN OF POTENTIAL     3.9054   -1.0750
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.14E-14

 after   3 iter., residual error = 0.915824E-04
 after   3 iter., residual error = 0.104805E-03
 after   3 iter., residual error = 0.121135E-03
 after   3 iter., residual error = 0.127255E-03
 after   3 iter., residual error = 0.111171E-03
 after   3 iter., residual error = 0.133815E-03
 after   3 iter., residual error = 0.162316E-03
 after   3 iter., residual error = 0.182858E-03
 after   3 iter., residual error = 0.208504E-03
 after   3 iter., residual error = 0.371080E-03

 The Fermi level (includes vxc(0)) is   -0.50755986 Ry

 vxc0(1)=   -0.63020342 Ry
 k-point:  1
    -1.076    -1.038    -1.026    -0.972    -0.938    -0.933    -0.932
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.931    -0.930    -0.921    -0.911    -0.868    -0.863    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.855    -0.851    -0.799    -0.779    -0.761    -0.760    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.758    -0.756    -0.749    -0.717    -0.708    -0.701    -0.700
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.695    -0.689    -0.688    -0.681    -0.679    -0.668    -0.653
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.650    -0.648    -0.642    -0.641    -0.633    -0.633    -0.628
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.620    -0.606    -0.602    -0.596    -0.577    -0.573    -0.561
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.560    -0.548    -0.538    -0.497    -0.494    -0.483    -0.474
    (1.000)   (1.000)   (1.000)   (0.005)   (0.001)   (0.000)   (0.000)  
    -0.473    -0.437    -0.381    -0.305    -0.258    -0.023    -0.006
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.115     0.231     0.325     0.406     0.457     0.469
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.026    -0.991    -0.982    -0.941    -0.919    -0.919    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.889    -0.886    -0.883    -0.855    -0.855    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.814    -0.812    -0.790    -0.782    -0.780    -0.761    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.756    -0.755    -0.748    -0.745    -0.732    -0.728    -0.717
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.715    -0.712    -0.706    -0.689    -0.674    -0.674    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.663    -0.657    -0.647    -0.645    -0.637    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.622    -0.619    -0.610    -0.599    -0.598    -0.590    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.561    -0.540    -0.527    -0.496    -0.488    -0.481    -0.479
    (1.000)   (1.000)   (1.005)   (0.003)   (0.000)   (0.000)   (0.000)  
    -0.433    -0.353    -0.282    -0.191    -0.123     0.026     0.044
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.159     0.210     0.270     0.286     0.297     0.363
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -0.955    -0.937    -0.937    -0.929    -0.911    -0.910    -0.890
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.883    -0.859    -0.854    -0.831    -0.829    -0.826    -0.792
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.791    -0.782    -0.782    -0.775    -0.770    -0.759    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.751    -0.750    -0.746    -0.744    -0.735    -0.725    -0.720
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.708    -0.707    -0.701    -0.700    -0.696    -0.692    -0.680
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.675    -0.661    -0.656    -0.646    -0.633    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.615    -0.610    -0.610    -0.596    -0.580    -0.562    -0.548
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.530    -0.515    -0.514    -0.501    -0.488    -0.482    -0.440
    (1.001)   (1.036)   (0.996)   (0.035)   (0.000)   (0.000)   (0.000)  
    -0.358    -0.262    -0.167    -0.081    -0.025    -0.015     0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060     0.123     0.130     0.163     0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.935    -0.934    -0.925    -0.923    -0.921    -0.919    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.842    -0.835    -0.816    -0.814    -0.810    -0.798
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.796    -0.790    -0.787    -0.785    -0.775    -0.769    -0.766
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.755    -0.752    -0.751    -0.727    -0.727    -0.723    -0.720
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.696    -0.693    -0.692    -0.682    -0.675    -0.671    -0.668
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.648    -0.644    -0.636    -0.631    -0.612    -0.597
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.572    -0.572    -0.558    -0.552    -0.541    -0.538    -0.512
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.873)  
    -0.508    -0.478    -0.474    -0.447    -0.416    -0.412    -0.395
    (0.479)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.343    -0.307    -0.250    -0.248    -0.129    -0.129     0.050
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.051     0.118     0.122
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -0.979    -0.946    -0.938    -0.898    -0.881    -0.880    -0.880
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.871    -0.865    -0.854    -0.825    -0.823    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.815    -0.814    -0.792    -0.784    -0.784    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.763    -0.762    -0.757    -0.756    -0.755    -0.755    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.716    -0.702    -0.696    -0.692    -0.685    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.673    -0.664    -0.663    -0.655    -0.641    -0.622
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.618    -0.615    -0.597    -0.593    -0.591    -0.573    -0.572
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.564    -0.561    -0.515    -0.498    -0.486    -0.471    -0.424
    (1.000)   (1.000)   (1.024)   (0.007)   (0.000)   (0.000)   (0.000)  
    -0.360    -0.281    -0.207    -0.116    -0.041     0.075     0.093
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.202     0.277     0.280     0.327     0.377     0.395
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.921    -0.901    -0.899    -0.888    -0.881    -0.879    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.854    -0.851    -0.845    -0.837    -0.826    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.801    -0.799    -0.785    -0.780    -0.777    -0.768
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.763    -0.752    -0.752    -0.744    -0.734    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.723    -0.718    -0.700    -0.699    -0.698    -0.693    -0.683
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.680    -0.659    -0.651    -0.636    -0.633    -0.628    -0.621
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.606    -0.604    -0.589    -0.582    -0.558    -0.548    -0.535
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.531    -0.519    -0.503    -0.494    -0.466    -0.411    -0.350
    (1.001)   (1.078)   (0.115)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.276    -0.189    -0.101    -0.013     0.024     0.046     0.084
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.096     0.173     0.185     0.249
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.904    -0.904    -0.901    -0.901    -0.891    -0.891    -0.872
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.864    -0.860    -0.859    -0.843    -0.843    -0.830    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.821    -0.814    -0.786    -0.784    -0.776    -0.774    -0.763
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.760    -0.751    -0.731    -0.730    -0.715    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.698    -0.696    -0.690    -0.682    -0.670    -0.665
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.664    -0.659    -0.650    -0.621    -0.618    -0.604    -0.591
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.551    -0.546    -0.528    -0.522    -0.522    -0.511
    (1.000)   (1.000)   (1.000)   (1.004)   (1.038)   (1.050)   (0.746)  
    -0.510    -0.419    -0.415    -0.415    -0.358    -0.308    -0.268
    (0.664)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.233    -0.226    -0.210    -0.193    -0.083    -0.078     0.057
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.059
    (0.000)   (
 k-point:  8
    -0.910    -0.896    -0.891    -0.887    -0.881    -0.879    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.871    -0.871    -0.868    -0.867    -0.835    -0.815
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.807    -0.807    -0.790    -0.782    -0.781    -0.778    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.768    -0.763    -0.762    -0.727    -0.721    -0.721    -0.708
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.706    -0.690    -0.689    -0.684    -0.659    -0.659    -0.654
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.644    -0.643    -0.636    -0.627    -0.625    -0.589    -0.580
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.560    -0.553    -0.544    -0.540    -0.529    -0.529
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.002)   (1.003)  
    -0.507    -0.499    -0.486    -0.448    -0.382    -0.313    -0.247
    (0.338)   (0.015)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.174    -0.090    -0.003     0.026     0.085     0.175     0.233
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.275     0.330     0.355
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.918    -0.914    -0.910    -0.909    -0.899    -0.899    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.895    -0.895    -0.894    -0.881    -0.881    -0.837    -0.831
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.826    -0.804    -0.803    -0.787    -0.786    -0.749
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.743    -0.738    -0.726    -0.701    -0.699    -0.699    -0.685
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.672    -0.664    -0.656    -0.652    -0.649    -0.635
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.631    -0.618    -0.615    -0.571    -0.571    -0.559    -0.556
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.547    -0.541    -0.528    -0.517    -0.507    -0.506    -0.482
    (1.000)   (1.000)   (1.003)   (1.076)   (0.314)   (0.279)   (0.000)  
    -0.474    -0.400    -0.366    -0.325    -0.247    -0.187    -0.177
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.150    -0.124    -0.113    -0.066    -0.010     0.024     0.087
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.114
    (0.000)   (
 k-point: 10
    -0.945    -0.944    -0.938    -0.937    -0.923    -0.923    -0.915
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.913    -0.904    -0.903    -0.902    -0.901    -0.859    -0.857
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.839    -0.836    -0.817    -0.814    -0.788    -0.786    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.756    -0.721    -0.713    -0.671    -0.659    -0.655    -0.654
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.636    -0.631    -0.616    -0.614    -0.613    -0.609    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.586    -0.585    -0.577    -0.555    -0.533    -0.532    -0.532
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.529    -0.512    -0.512    -0.506    -0.480    -0.478    -0.425
    (1.002)   (0.868)   (0.844)   (0.292)   (0.000)   (0.000)   (0.000)  
    -0.423    -0.342    -0.278    -0.216    -0.124    -0.040     0.029
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.093     0.165     0.240     0.251     0.291
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   962.3096    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1458
 LARGEST POTENTIAL DIFFERENCE:  1.69156    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 34 :
           ---------------------

           BAND ENERGY          =     -10.4361560746   -0.39555518
           HXC  CORRECTION      =    6326.5506010460   38.16447276
           -------------------------------------------------------
           KINETIC  ENERGY      =     482.4668635632    0.88623777
           IONIC    ENERGY      =   -6249.7164591049  -38.31318260
           NONLOCAL ENERGY      =    -569.7371615789   -1.13308311
           HARTREE  ENERGY      =    3130.4220310699   37.30295621
           EXCHANGE CORRELATION =     -96.6475235149   -0.09366335
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0009511378    0.00047021
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -564.2308562619   -1.35049997
           TOTAL ENERGY         =    -564.2313318308   -1.35026487
  time for potential mixing  1167.18495094776154
 1460  SCFLOOP # H*Psi  AFTER ITERATION 34
 1170.79968774318695  SCFLOOP TIME  BEFORE ITERATION 35

  MAX AND MIN OF POTENTIAL     3.9361   -1.1511
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.15E-14

 after   3 iter., residual error = 0.292943E-03
 after   3 iter., residual error = 0.360462E-03
 after   3 iter., residual error = 0.420914E-03
 after   3 iter., residual error = 0.436323E-03
 after   3 iter., residual error = 0.362542E-03
 after   3 iter., residual error = 0.422687E-03
 after   3 iter., residual error = 0.556357E-03
 after   3 iter., residual error = 0.477401E-03
 after   3 iter., residual error = 0.582163E-03
 after   4 iter., residual error = 0.766607E-03

 The Fermi level (includes vxc(0)) is   -0.50403704 Ry

 vxc0(1)=   -0.62909648 Ry
 k-point:  1
    -1.134    -1.037    -1.017    -1.012    -0.983    -0.966    -0.935
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.926    -0.924    -0.921    -0.921    -0.910    -0.859    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.844    -0.843    -0.829    -0.808    -0.805    -0.804    -0.759
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.757    -0.757    -0.754    -0.754    -0.727    -0.722    -0.714
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.708    -0.700    -0.691    -0.679    -0.677    -0.677    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.653    -0.652    -0.641    -0.640    -0.636    -0.624
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.624    -0.620    -0.611    -0.596    -0.593    -0.586    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.570    -0.540    -0.496    -0.483    -0.479    -0.451
    (1.000)   (1.000)   (1.000)   (0.019)   (0.000)   (0.000)   (0.000)  
    -0.450    -0.437    -0.394    -0.300    -0.265    -0.004     0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.133     0.240     0.304     0.395     0.407     0.433
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.085    -1.000    -0.974    -0.973    -0.948    -0.939    -0.918
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.910    -0.910    -0.880    -0.879    -0.871    -0.850    -0.850
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.814    -0.802    -0.801    -0.797    -0.781    -0.780
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.774    -0.771    -0.761    -0.753    -0.751    -0.736    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.717    -0.715    -0.707    -0.704    -0.703    -0.663
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.662    -0.658    -0.655    -0.648    -0.644    -0.643    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.619    -0.616    -0.614    -0.611    -0.603    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.573    -0.555    -0.527    -0.483    -0.479    -0.467    -0.464
    (1.000)   (1.000)   (1.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.439    -0.357    -0.294    -0.188    -0.133     0.044     0.060
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.165     0.178     0.273     0.284     0.290     0.341
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.020    -0.985    -0.927    -0.927    -0.922    -0.919    -0.902
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.901    -0.888    -0.853    -0.851    -0.840    -0.827    -0.823
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.823    -0.805    -0.799    -0.795    -0.781    -0.779    -0.767
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.760    -0.755    -0.745    -0.744    -0.743    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.729    -0.713    -0.704    -0.699    -0.694    -0.691    -0.688
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.670    -0.666    -0.649    -0.648    -0.632    -0.631
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.622    -0.616    -0.606    -0.600    -0.576    -0.566
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.530    -0.506    -0.498    -0.487    -0.477    -0.473    -0.443
    (1.000)   (0.629)   (0.054)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.365    -0.269    -0.175    -0.099    -0.040    -0.010     0.043
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.051     0.109     0.137     0.166     0.199
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.996    -0.992    -0.917    -0.916    -0.914    -0.914    -0.901
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.900    -0.867    -0.850    -0.835    -0.830    -0.819    -0.818
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.812    -0.811    -0.799    -0.798    -0.784    -0.779    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.764    -0.764    -0.739    -0.734    -0.726    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.720    -0.716    -0.694    -0.685    -0.673    -0.669    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.655    -0.653    -0.649    -0.640    -0.640    -0.624    -0.620
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.589    -0.582    -0.567    -0.562    -0.540    -0.533    -0.519
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.037)  
    -0.513    -0.482    -0.466    -0.449    -0.413    -0.404    -0.397
    (1.064)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.346    -0.332    -0.250    -0.241    -0.124    -0.124     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.016     0.114     0.116
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.039    -0.957    -0.935    -0.929    -0.929    -0.909    -0.878
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.871    -0.871    -0.870    -0.868    -0.868    -0.839
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.817    -0.810    -0.810    -0.792    -0.777    -0.777
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.766    -0.765    -0.763    -0.755    -0.755    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.741    -0.735    -0.728    -0.716    -0.710    -0.708    -0.678
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.671    -0.665    -0.665    -0.654    -0.650    -0.641
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.624    -0.603    -0.589    -0.586    -0.582    -0.579
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.551    -0.549    -0.517    -0.490    -0.484    -0.466    -0.427
    (1.000)   (1.000)   (1.064)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.368    -0.285    -0.218    -0.114    -0.051     0.092     0.109
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.215     0.227     0.245     0.316     0.360     0.383
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.984    -0.945    -0.918    -0.911    -0.890    -0.889    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.875    -0.874    -0.863    -0.853    -0.847    -0.847    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.827    -0.822    -0.806    -0.801    -0.798    -0.795    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.768    -0.761    -0.760    -0.750    -0.748    -0.745    -0.743
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.727    -0.719    -0.697    -0.694    -0.693    -0.686
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.672    -0.670    -0.663    -0.650    -0.632    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.604    -0.587    -0.586    -0.571    -0.557    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.510    -0.506    -0.502    -0.491    -0.469    -0.414    -0.355
    (0.928)   (0.621)   (0.265)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.283    -0.195    -0.109    -0.031     0.001     0.052     0.082
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.087     0.147     0.186     0.237
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.967    -0.963    -0.924    -0.918    -0.897    -0.897    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.884    -0.880    -0.867    -0.846    -0.845    -0.834    -0.834
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.826    -0.820    -0.813    -0.809    -0.801    -0.796    -0.772
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.756    -0.755    -0.745    -0.743    -0.716    -0.708
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.707    -0.706    -0.702    -0.702    -0.696    -0.689    -0.670
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.658    -0.657    -0.627    -0.617    -0.595    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.562    -0.550    -0.543    -0.528    -0.520    -0.518
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.025)   (1.047)  
    -0.517    -0.447    -0.402    -0.402    -0.371    -0.309    -0.286
    (1.069)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.249    -0.232    -0.200    -0.192    -0.079    -0.074     0.022
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.025
    (0.000)   (
 k-point:  8
    -0.968    -0.945    -0.936    -0.932    -0.888    -0.885    -0.879
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.874    -0.873    -0.870    -0.869    -0.862    -0.862    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.838    -0.831    -0.822    -0.796    -0.771    -0.771    -0.771
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.759    -0.759    -0.735    -0.718    -0.718    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.711    -0.708    -0.684    -0.684    -0.683    -0.676
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.658    -0.652    -0.637    -0.637    -0.628    -0.617    -0.601
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.592    -0.588    -0.564    -0.526    -0.526    -0.510    -0.505
    (1.000)   (1.000)   (1.000)   (1.001)   (1.002)   (0.933)   (0.525)  
    -0.504    -0.493    -0.485    -0.455    -0.390    -0.319    -0.253
    (0.424)   (0.003)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.182    -0.096    -0.021    -0.010     0.081     0.167     0.197
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.258     0.291     0.346
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.975    -0.969    -0.956    -0.955    -0.903    -0.902    -0.893
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.893    -0.889    -0.888    -0.877    -0.876    -0.875    -0.868
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.854    -0.853    -0.798    -0.798    -0.778    -0.774    -0.762
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.733    -0.733    -0.714    -0.714    -0.710    -0.694
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.690    -0.690    -0.670    -0.663    -0.663    -0.659    -0.645
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.641    -0.628    -0.624    -0.601    -0.598    -0.571    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.533    -0.524    -0.524    -0.508    -0.507    -0.479
    (1.000)   (1.000)   (1.004)   (1.006)   (0.827)   (0.721)   (0.000)  
    -0.461    -0.411    -0.359    -0.329    -0.261    -0.220    -0.182
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.141    -0.123    -0.118    -0.080    -0.018     0.021     0.061
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.092
    (0.000)   (
 k-point: 10
    -1.001    -1.000    -0.971    -0.971    -0.933    -0.933    -0.913
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.912    -0.900    -0.900    -0.899    -0.898    -0.885    -0.883
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.871    -0.869    -0.799    -0.797    -0.792    -0.791    -0.757
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.728    -0.722    -0.683    -0.673    -0.672    -0.671
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.650    -0.648    -0.636    -0.632    -0.632    -0.616    -0.600
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.579    -0.578    -0.578    -0.551    -0.548    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.519    -0.501    -0.500    -0.498    -0.497    -0.396
    (1.000)   (1.043)   (0.172)   (0.142)   (0.045)   (0.031)   (0.000)  
    -0.394    -0.364    -0.274    -0.222    -0.136    -0.046     0.023
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.085     0.144     0.193     0.218     0.249
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   959.3714    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1476
 LARGEST POTENTIAL DIFFERENCE: 0.923100    
 WITH KINETIC ENERGY:    0.102754



           ITERATION NUMBER 35 :
           ---------------------

           BAND ENERGY          =     -11.6616963984   -1.22554032
           HXC  CORRECTION      =    6376.9928646110   50.44226356
           -------------------------------------------------------
           KINETIC  ENERGY      =     482.3468906740   -0.11997289
           IONIC    ENERGY      =   -6301.5976090488  -51.88114994
           NONLOCAL ENERGY      =    -569.4038426346    0.33331894
           HARTREE  ENERGY      =    3186.0391657777   55.61713471
           EXCHANGE CORRELATION =     -96.7744249102   -0.12690140
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0009134137    0.00003772
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -560.4084079762    3.82244829
           TOTAL ENERGY         =    -560.4088646831    3.82246715
  time for potential mixing  1198.88078427314758
 1501  SCFLOOP # H*Psi  AFTER ITERATION 35
 1202.49551796913147  SCFLOOP TIME  BEFORE ITERATION 36

  MAX AND MIN OF POTENTIAL     3.8353   -1.1615
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.13E-14

 after   3 iter., residual error = 0.106495E-02
 after   3 iter., residual error = 0.134119E-02
 after   3 iter., residual error = 0.156913E-02
 after   3 iter., residual error = 0.206635E-02
 after   3 iter., residual error = 0.150826E-02
 after   3 iter., residual error = 0.176060E-02
 after   3 iter., residual error = 0.242558E-02
 after   3 iter., residual error = 0.239731E-02
 after   3 iter., residual error = 0.280934E-02
 after   4 iter., residual error = 0.148212E-02

 The Fermi level (includes vxc(0)) is   -0.54200277 Ry

 vxc0(1)=   -0.62880077 Ry
 k-point:  1
    -1.155    -1.073    -1.043    -1.020    -0.986    -0.978    -0.961
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.935    -0.931    -0.921    -0.915    -0.908    -0.871    -0.867
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.859    -0.836    -0.812    -0.802    -0.787    -0.786    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.761    -0.758    -0.758    -0.751    -0.748    -0.746    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.716    -0.706    -0.686    -0.685    -0.679    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.664    -0.659    -0.653    -0.653    -0.638    -0.629
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.614    -0.595    -0.591    -0.584    -0.570    -0.569
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.555    -0.536    -0.536    -0.531    -0.531    -0.523
    (1.000)   (1.064)   (0.058)   (0.050)   (0.005)   (0.004)   (0.000)  
    -0.520    -0.462    -0.399    -0.304    -0.282     0.034     0.051
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.164     0.253     0.296     0.382     0.385     0.439
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.105    -1.028    -0.999    -0.987    -0.956    -0.945    -0.939
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.910    -0.907    -0.890    -0.881    -0.875    -0.864    -0.861
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.842    -0.818    -0.816    -0.802    -0.801    -0.785    -0.780
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.770    -0.768    -0.758    -0.753    -0.747    -0.734    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.729    -0.724    -0.716    -0.712    -0.710    -0.704    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.685    -0.670    -0.663    -0.659    -0.653    -0.645    -0.645
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.623    -0.608    -0.606    -0.584    -0.580    -0.574
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.566    -0.551    -0.549    -0.543    -0.537    -0.532    -0.517
    (1.000)   (1.077)   (1.026)   (0.456)   (0.085)   (0.006)   (0.000)  
    -0.462    -0.370    -0.292    -0.196    -0.154     0.080     0.096
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.143     0.205     0.239     0.274     0.288     0.340
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.033    -0.993    -0.955    -0.948    -0.936    -0.932    -0.906
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.898    -0.887    -0.868    -0.865    -0.845    -0.839    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.825    -0.810    -0.801    -0.797    -0.781    -0.777    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.766    -0.762    -0.756    -0.751    -0.748    -0.747    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.730    -0.725    -0.720    -0.714    -0.706    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.688    -0.674    -0.666    -0.644    -0.635    -0.628    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.603    -0.589    -0.585    -0.584    -0.574    -0.571
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.556    -0.551    -0.546    -0.539    -0.521    -0.464
    (1.000)   (1.056)   (1.068)   (0.753)   (0.173)   (0.000)   (0.000)  
    -0.380    -0.280    -0.180    -0.110    -0.043    -0.013     0.022
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.034     0.099     0.165     0.175     0.189
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.001    -0.996    -0.940    -0.938    -0.927    -0.924    -0.908
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.903    -0.868    -0.852    -0.847    -0.839    -0.829    -0.822
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.817    -0.812    -0.804    -0.792    -0.785    -0.784    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.760    -0.755    -0.755    -0.750    -0.739    -0.737
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.722    -0.718    -0.713    -0.690    -0.684    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.657    -0.652    -0.628    -0.623    -0.603    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.579    -0.574    -0.571    -0.554    -0.553    -0.547
    (1.000)   (1.000)   (1.000)   (1.000)   (1.072)   (1.083)   (0.859)  
    -0.546    -0.517    -0.492    -0.468    -0.459    -0.450    -0.414
    (0.773)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.353    -0.337    -0.280    -0.277    -0.076    -0.075    -0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.011     0.076     0.081
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.059    -0.984    -0.956    -0.949    -0.922    -0.922    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.883    -0.878    -0.876    -0.872    -0.859    -0.859    -0.846
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.843    -0.834    -0.826    -0.825    -0.816    -0.814    -0.807
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.775    -0.770    -0.756    -0.751    -0.745    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.732    -0.712    -0.703    -0.701    -0.700    -0.697    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.681    -0.677    -0.672    -0.668    -0.648    -0.648    -0.640
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.634    -0.625    -0.622    -0.598    -0.592    -0.591    -0.587
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.577    -0.572    -0.544    -0.542    -0.535    -0.502    -0.453
    (1.000)   (1.000)   (0.585)   (0.424)   (0.042)   (0.000)   (0.000)  
    -0.387    -0.298    -0.218    -0.121    -0.069     0.124     0.141
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.206     0.215     0.252     0.310     0.330     0.380
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.997    -0.953    -0.926    -0.920    -0.910    -0.901    -0.885
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.884    -0.880    -0.870    -0.862    -0.854    -0.854    -0.836
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.834    -0.825    -0.823    -0.811    -0.804    -0.789
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.782    -0.781    -0.758    -0.756    -0.747    -0.742
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.718    -0.700    -0.695    -0.687    -0.675    -0.668
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.667    -0.666    -0.661    -0.640    -0.640    -0.636    -0.623
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.610    -0.602    -0.600    -0.588    -0.585    -0.579    -0.576
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.569    -0.548    -0.545    -0.535    -0.493    -0.437    -0.374
    (1.000)   (0.928)   (0.726)   (0.040)   (0.000)   (0.000)   (0.000)  
    -0.299    -0.207    -0.114    -0.046    -0.004     0.040     0.067
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.075     0.136     0.206     0.212
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.970    -0.965    -0.934    -0.925    -0.915    -0.914    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.888    -0.884    -0.882    -0.862    -0.857    -0.847    -0.841
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.835    -0.828    -0.821    -0.821    -0.812    -0.801    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.768    -0.766    -0.746    -0.743    -0.727    -0.727
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.712    -0.711    -0.700    -0.699    -0.678    -0.676    -0.669
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.650    -0.648    -0.632    -0.612    -0.592    -0.590
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.586    -0.578    -0.573    -0.568    -0.562    -0.561    -0.534
    (1.000)   (1.000)   (1.000)   (1.000)   (1.005)   (1.009)   (0.018)  
    -0.532    -0.481    -0.436    -0.416    -0.386    -0.335    -0.304
    (0.006)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.268    -0.247    -0.219    -0.216    -0.049    -0.040    -0.005
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.008
    (0.000)   (
 k-point:  8
    -0.977    -0.947    -0.934    -0.930    -0.914    -0.904    -0.897
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.886    -0.878    -0.877    -0.875    -0.864    -0.861    -0.858
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.858    -0.853    -0.837    -0.830    -0.813    -0.790    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.759    -0.752    -0.750    -0.750    -0.730    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.709    -0.682    -0.675    -0.664    -0.658    -0.642    -0.637
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.633    -0.627    -0.622    -0.619    -0.619    -0.616    -0.608
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.600    -0.598    -0.583    -0.580    -0.576    -0.573    -0.565
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)  
    -0.544    -0.537    -0.520    -0.465    -0.404    -0.337    -0.269
    (0.633)   (0.073)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.197    -0.110    -0.042    -0.019     0.075     0.160     0.190
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.261     0.262     0.319
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.979    -0.971    -0.956    -0.955    -0.924    -0.922    -0.910
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.909    -0.894    -0.893    -0.888    -0.886    -0.876    -0.873
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.873    -0.870    -0.823    -0.817    -0.801    -0.792    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.771    -0.747    -0.738    -0.718    -0.710    -0.705    -0.699
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.677    -0.665    -0.663    -0.655    -0.630    -0.629    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.619    -0.603    -0.598    -0.594    -0.591    -0.586    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.566    -0.558    -0.558    -0.541    -0.536    -0.520
    (1.000)   (1.000)   (1.023)   (1.024)   (0.353)   (0.047)   (0.000)  
    -0.520    -0.451    -0.381    -0.334    -0.271    -0.244    -0.200
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.165    -0.139    -0.122    -0.093    -0.018     0.023     0.033
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.084
    (0.000)   (
 k-point: 10
    -1.004    -1.002    -0.972    -0.972    -0.953    -0.951    -0.922
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.920    -0.918    -0.911    -0.909    -0.904    -0.897    -0.895
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.880    -0.827    -0.821    -0.812    -0.811    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.765    -0.714    -0.711    -0.674    -0.672    -0.665    -0.660
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.638    -0.627    -0.609    -0.598    -0.597    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.587    -0.581    -0.581    -0.579    -0.575    -0.565    -0.550
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.046)  
    -0.547    -0.545    -0.537    -0.537    -0.491    -0.489    -0.480
    (0.860)   (0.655)   (0.091)   (0.070)   (0.000)   (0.000)   (0.000)  
    -0.480    -0.392    -0.295    -0.230    -0.147    -0.062     0.012
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.075     0.131     0.186     0.200     0.228
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   940.6395    0.0000
  MAX AND MIN COMPLEX COMPONENT     0.32E-12 -0.36E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1038
 LARGEST POTENTIAL DIFFERENCE:  2.32236    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 36 :
           ---------------------

           BAND ENERGY          =     -12.3004270301   -0.63873063
           HXC  CORRECTION      =    6656.6786672507  279.68580264
           -------------------------------------------------------
           KINETIC  ENERGY      =     480.6383742004   -1.70851647
           IONIC    ENERGY      =   -6582.4743796616  ************
           NONLOCAL ENERGY      =    -567.1430888196    2.26075382
           HARTREE  ENERGY      =    3460.1793741591  274.14020838
           EXCHANGE CORRELATION =     -96.3662268037    0.40819811
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0009307228   -0.00001731
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -566.1845434142   -5.77613544
           TOTAL ENERGY         =    -566.1850087756   -5.77614409
  time for potential mixing  1230.11639773845673
 1542  SCFLOOP # H*Psi  AFTER ITERATION 36
 1233.73113048076630  SCFLOOP TIME  BEFORE ITERATION 37

  MAX AND MIN OF POTENTIAL     3.9898   -1.1314
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.14E-14

 after   3 iter., residual error = 0.392908E-02
 after   3 iter., residual error = 0.450206E-02
 after   3 iter., residual error = 0.505840E-02
 after   3 iter., residual error = 0.580344E-02
 after   3 iter., residual error = 0.486401E-02
 after   3 iter., residual error = 0.555543E-02
 after   3 iter., residual error = 0.678340E-02
 after   3 iter., residual error = 0.729836E-02
 after   3 iter., residual error = 0.810013E-02
 after   3 iter., residual error = 0.979620E-02

 The Fermi level (includes vxc(0)) is   -0.46567820 Ry

 vxc0(1)=   -0.62677143 Ry
 k-point:  1
    -1.112    -1.025    -1.017    -1.002    -0.964    -0.962    -0.959
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.959    -0.956    -0.939    -0.910    -0.891    -0.838    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.832    -0.828    -0.809    -0.791    -0.783    -0.783    -0.782
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.780    -0.777    -0.744    -0.738    -0.738    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.724    -0.707    -0.704    -0.682    -0.674    -0.659    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.648    -0.639    -0.637    -0.636    -0.630    -0.622    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.596    -0.594    -0.585    -0.571    -0.561    -0.553    -0.549
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.538    -0.503    -0.456    -0.438    -0.435    -0.427
    (1.000)   (1.000)   (1.000)   (0.011)   (0.000)   (0.000)   (0.000)  
    -0.412    -0.406    -0.389    -0.291    -0.249    -0.012     0.003
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.125     0.235     0.320     0.397     0.429     0.444
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.063    -0.984    -0.975    -0.972    -0.947    -0.946    -0.930
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.923    -0.909    -0.906    -0.896    -0.851    -0.826    -0.825
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.818    -0.818    -0.814    -0.796    -0.785    -0.781    -0.781
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.774    -0.763    -0.763    -0.754    -0.753    -0.747
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.744    -0.735    -0.704    -0.694    -0.693    -0.684    -0.650
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.649    -0.641    -0.638    -0.630    -0.623    -0.619    -0.611
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.607    -0.595    -0.592    -0.587    -0.582    -0.576    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.539    -0.519    -0.494    -0.442    -0.434    -0.428    -0.427
    (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.416    -0.350    -0.289    -0.176    -0.116     0.037     0.053
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.169     0.188     0.272     0.291     0.300     0.355
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -0.999    -0.966    -0.944    -0.944    -0.928    -0.928    -0.904
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.898    -0.869    -0.859    -0.858    -0.823    -0.813    -0.813
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.809    -0.809    -0.805    -0.788    -0.787    -0.786    -0.780
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.774    -0.770    -0.764    -0.761    -0.737    -0.731
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.711    -0.701    -0.696    -0.694    -0.678    -0.676    -0.664
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.658    -0.652    -0.624    -0.622    -0.617    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.601    -0.596    -0.590    -0.587    -0.574    -0.558    -0.551
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.498    -0.467    -0.459    -0.444    -0.435    -0.435    -0.418
    (1.000)   (0.578)   (0.038)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.352    -0.261    -0.170    -0.089    -0.032    -0.009     0.048
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.066     0.115     0.134     0.170     0.213
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -0.977    -0.973    -0.936    -0.936    -0.933    -0.933    -0.884
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.883    -0.852    -0.850    -0.845    -0.833    -0.827    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.806    -0.804    -0.801    -0.794    -0.791    -0.785    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.775    -0.760    -0.747    -0.737    -0.737    -0.711    -0.710
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.702    -0.692    -0.680    -0.675    -0.667    -0.664    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.642    -0.630    -0.627    -0.614    -0.614    -0.597    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.570    -0.565    -0.555    -0.534    -0.519    -0.515    -0.503
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.483    -0.443    -0.430    -0.427    -0.394    -0.370    -0.369
    (1.018)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.338    -0.318    -0.230    -0.221    -0.155    -0.153     0.030
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.039     0.131     0.138
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.017    -0.940    -0.934    -0.930    -0.911    -0.908    -0.908
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.902    -0.894    -0.889    -0.859    -0.855    -0.852    -0.821
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.821    -0.821    -0.809    -0.805    -0.800    -0.797    -0.788
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.778    -0.778    -0.774    -0.763    -0.754    -0.743    -0.741
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.737    -0.721    -0.710    -0.693    -0.692    -0.658
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.656    -0.655    -0.647    -0.642    -0.633    -0.617
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.606    -0.598    -0.577    -0.569    -0.561    -0.555    -0.549
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.514    -0.511    -0.483    -0.446    -0.441    -0.435    -0.402
    (1.000)   (1.000)   (1.017)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.351    -0.277    -0.212    -0.102    -0.035     0.085     0.103
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.211     0.249     0.262     0.318     0.378     0.392
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -0.963    -0.927    -0.911    -0.911    -0.900    -0.897    -0.896
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.891    -0.865    -0.865    -0.860    -0.847    -0.846    -0.842
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.832    -0.818    -0.816    -0.800    -0.793    -0.781    -0.776
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.765    -0.764    -0.751    -0.749    -0.728    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.716    -0.713    -0.705    -0.702    -0.699    -0.676    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.670    -0.655    -0.650    -0.644    -0.629    -0.620    -0.615
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.584    -0.582    -0.550    -0.546    -0.542    -0.538    -0.514
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.469    -0.467    -0.467    -0.450    -0.438    -0.394    -0.338
    (0.690)   (0.525)   (0.483)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.269    -0.186    -0.104    -0.016     0.012     0.055     0.082
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.102     0.160     0.185     0.250
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -0.948    -0.945    -0.920    -0.920    -0.905    -0.899    -0.897
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.897    -0.879    -0.878    -0.862    -0.852    -0.850    -0.845
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.819    -0.818    -0.803    -0.798    -0.789    -0.785    -0.770
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.767    -0.755    -0.751    -0.727    -0.727    -0.709    -0.704
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.698    -0.694    -0.688    -0.685    -0.681    -0.678    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.664    -0.648    -0.643    -0.603    -0.596    -0.559    -0.559
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.541    -0.534    -0.529    -0.516    -0.498    -0.496    -0.486
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.004)  
    -0.478    -0.419    -0.389    -0.387    -0.345    -0.290    -0.268
    (1.071)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.236    -0.223    -0.189    -0.178    -0.097    -0.094     0.042
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.048
    (0.000)   (
 k-point:  8
    -0.948    -0.927    -0.920    -0.920    -0.919    -0.915    -0.886
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.886    -0.884    -0.884    -0.869    -0.868    -0.861    -0.835
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.818    -0.814    -0.801    -0.782    -0.782    -0.776    -0.761
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.745    -0.744    -0.744    -0.744    -0.728    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.715    -0.690    -0.689    -0.687    -0.686    -0.663    -0.657
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.629    -0.627    -0.621    -0.616    -0.591    -0.583
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.563    -0.561    -0.542    -0.499    -0.479    -0.478    -0.465
    (1.000)   (1.000)   (1.000)   (1.000)   (1.064)   (1.067)   (0.336)  
    -0.465    -0.455    -0.448    -0.440    -0.374    -0.306    -0.240
    (0.322)   (0.005)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.170    -0.087    -0.004     0.001     0.088     0.176     0.215
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.261     0.314     0.361
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -0.956    -0.951    -0.941    -0.941    -0.939    -0.938    -0.905
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.905    -0.894    -0.894    -0.885    -0.885    -0.855    -0.847
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.832    -0.830    -0.775    -0.772    -0.765    -0.764    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.749    -0.745    -0.742    -0.733    -0.731    -0.707    -0.703
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.692    -0.688    -0.684    -0.665    -0.648    -0.637    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.608    -0.603    -0.578    -0.572    -0.539    -0.527
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.519    -0.507    -0.478    -0.478    -0.470    -0.468    -0.455
    (1.000)   (1.000)   (1.067)   (1.070)   (0.840)   (0.657)   (0.004)  
    -0.430    -0.379    -0.350    -0.325    -0.248    -0.199    -0.171
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.138    -0.124    -0.108    -0.064    -0.016     0.022     0.080
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.101
    (0.000)   (
 k-point: 10
    -0.983    -0.981    -0.969    -0.969    -0.954    -0.954    -0.911
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.911    -0.911    -0.911    -0.911    -0.911    -0.862    -0.860
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.850    -0.850    -0.775    -0.774    -0.770    -0.769    -0.754
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.749    -0.726    -0.717    -0.714    -0.710    -0.673    -0.668
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.652    -0.651    -0.648    -0.617    -0.601    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.548    -0.545    -0.541    -0.516    -0.515    -0.514
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.506    -0.488    -0.468    -0.466    -0.447    -0.446    -0.358
    (1.000)   (1.001)   (0.620)   (0.463)   (0.000)   (0.000)   (0.000)  
    -0.355    -0.347    -0.272    -0.220    -0.128    -0.040     0.029
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.095     0.158     0.209     0.230     0.263
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY   990.4669    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.37E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1812
 LARGEST POTENTIAL DIFFERENCE:  1.33001    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 37 :
           ---------------------

           BAND ENERGY          =     -11.0064904027    1.29393663
           HXC  CORRECTION      =    6335.1257201085  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     479.0081518413   -1.63022236
           IONIC    ENERGY      =   -6260.1750124250  322.29936724
           NONLOCAL ENERGY      =    -564.9653499276    2.17773889
           HARTREE  ENERGY      =    3147.8193568609  ************
           EXCHANGE CORRELATION =     -96.5462047247   -0.17997792
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0011683253   -0.00023760
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -555.8777736651   10.30676975
           TOTAL ENERGY         =    -555.8783578278   10.30665095
  time for potential mixing  1260.75843405723572
 1582  SCFLOOP # H*Psi  AFTER ITERATION 37
 1264.37316930294037  SCFLOOP TIME  BEFORE ITERATION 38

  MAX AND MIN OF POTENTIAL     4.0603   -1.1999
  MAX AND MIN COMPLEX COMPONENT     0.14E-14 -0.15E-14

 after   3 iter., residual error = 0.225941E-02
 after   3 iter., residual error = 0.274575E-02
 after   3 iter., residual error = 0.327256E-02
 after   3 iter., residual error = 0.459353E-02
 after   3 iter., residual error = 0.370038E-02
 after   3 iter., residual error = 0.364253E-02
 after   3 iter., residual error = 0.482475E-02
 after   3 iter., residual error = 0.636765E-02
 after   3 iter., residual error = 0.496763E-02
 after   4 iter., residual error = 0.331435E-02

 The Fermi level (includes vxc(0)) is   -0.43059083 Ry

 vxc0(1)=   -0.63226799 Ry
 k-point:  1
    -1.083    -1.082    -1.081    -1.081    -1.069    -1.019    -1.016
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.959    -0.909    -0.909    -0.909    -0.907    -0.907    -0.898
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.880    -0.878    -0.833    -0.828    -0.825    -0.809
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.801    -0.775    -0.775    -0.759    -0.736    -0.727    -0.723
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.676    -0.653    -0.642    -0.642    -0.642    -0.639    -0.638
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.632    -0.609    -0.602    -0.596    -0.592    -0.592    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.585    -0.562    -0.549    -0.540    -0.528    -0.521    -0.515
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.506    -0.497    -0.465    -0.426    -0.424    -0.396    -0.396
    (1.000)   (1.000)   (1.000)   (0.081)   (0.046)   (0.000)   (0.000)  
    -0.392    -0.362    -0.360    -0.282    -0.229    -0.036    -0.023
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.104     0.210     0.336     0.394     0.470     0.480
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.071    -1.071    -1.028    -1.027    -1.020    -0.995    -0.994
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.930    -0.927    -0.924    -0.905    -0.905    -0.900    -0.900
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.880    -0.865    -0.857    -0.807    -0.805    -0.798    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.785    -0.764    -0.761    -0.757    -0.725    -0.719    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.704    -0.680    -0.665    -0.656    -0.654    -0.645    -0.640
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.625    -0.620    -0.615    -0.614    -0.587    -0.584
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.568    -0.565    -0.563    -0.546    -0.543    -0.540    -0.509
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.500    -0.486    -0.464    -0.414    -0.394    -0.391    -0.391
    (1.000)   (1.000)   (1.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.382    -0.348    -0.287    -0.168    -0.096     0.015     0.029
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.150     0.225     0.253     0.268     0.313     0.380
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.058    -1.058    -1.012    -1.012    -0.960    -0.960    -0.950
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.937    -0.937    -0.909    -0.901    -0.901    -0.863    -0.863
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.853    -0.848    -0.815    -0.797    -0.795    -0.780    -0.778
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.758    -0.751    -0.727    -0.720    -0.715    -0.701    -0.697
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.684    -0.673    -0.666    -0.654    -0.653    -0.647
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.633    -0.630    -0.623    -0.618    -0.609    -0.582    -0.580
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.567    -0.555    -0.551    -0.530    -0.526    -0.513
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.457    -0.433    -0.429    -0.403    -0.399    -0.398    -0.384
    (1.000)   (0.641)   (0.256)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.341    -0.262    -0.177    -0.093    -0.032    -0.023     0.044
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.062     0.122     0.135     0.174     0.231
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.049    -1.049    -1.032    -1.032    -0.957    -0.957    -0.938
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.938    -0.919    -0.914    -0.898    -0.898    -0.837    -0.832
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.805    -0.805    -0.800    -0.797    -0.786    -0.764    -0.744
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.740    -0.738    -0.728    -0.720    -0.717    -0.701    -0.690
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.682    -0.682    -0.654    -0.648    -0.648    -0.639    -0.634
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.629    -0.602    -0.594    -0.579    -0.573    -0.570    -0.561
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.556    -0.548    -0.522    -0.510    -0.494    -0.489    -0.461
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.449    -0.407    -0.406    -0.401    -0.369    -0.335    -0.334
    (1.012)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.330    -0.291    -0.244    -0.243    -0.181    -0.172     0.073
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.083     0.137     0.153
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.027    -1.027    -1.015    -1.015    -0.981    -0.980    -0.972
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.939    -0.939    -0.932    -0.932    -0.894    -0.892    -0.883
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.852    -0.844    -0.820    -0.794    -0.791    -0.778    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.773    -0.769    -0.763    -0.747    -0.739    -0.717    -0.701
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.699    -0.690    -0.669    -0.668    -0.665    -0.658    -0.651
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.648    -0.647    -0.644    -0.629    -0.614    -0.588    -0.588
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.576    -0.557    -0.557    -0.545    -0.522    -0.519    -0.509
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.479    -0.473    -0.438    -0.406    -0.404    -0.400    -0.384
    (1.000)   (1.000)   (1.029)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.337    -0.276    -0.208    -0.096    -0.020     0.066     0.084
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.194     0.285     0.293     0.320     0.398     0.403
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.014    -1.014    -1.005    -1.005    -0.975    -0.975    -0.956
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.956    -0.932    -0.932    -0.914    -0.869    -0.838    -0.835
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.827    -0.804    -0.792    -0.787    -0.775    -0.763
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.753    -0.749    -0.748    -0.724    -0.721    -0.715    -0.710
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.686    -0.686    -0.680    -0.675    -0.670    -0.667    -0.657
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.643    -0.637    -0.622    -0.612    -0.608    -0.584    -0.576
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.552    -0.547    -0.526    -0.507    -0.506    -0.506    -0.487
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.433    -0.430    -0.430    -0.408    -0.404    -0.372    -0.322
    (0.595)   (0.318)   (0.314)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.259    -0.185    -0.107    -0.018     0.027     0.028     0.071
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.107     0.173     0.188     0.269
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.027    -1.027    -1.005    -1.005    -0.994    -0.994    -0.949
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.949    -0.919    -0.919    -0.889    -0.884    -0.849    -0.839
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.810    -0.798    -0.775    -0.771    -0.764    -0.762    -0.752
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.742    -0.736    -0.732    -0.723    -0.711    -0.709
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.687    -0.686    -0.667    -0.664    -0.658    -0.653    -0.642
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.627    -0.609    -0.607    -0.563    -0.547    -0.543    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.510    -0.509    -0.500    -0.490    -0.464    -0.457    -0.449
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.009)  
    -0.438    -0.403    -0.392    -0.363    -0.305    -0.270    -0.254
    (1.010)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.233    -0.217    -0.195    -0.183    -0.113    -0.107     0.080
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.089
    (0.000)   (
 k-point:  8
    -1.035    -1.035    -0.991    -0.991    -0.989    -0.989    -0.951
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.951    -0.916    -0.916    -0.894    -0.866    -0.854    -0.851
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.814    -0.803    -0.803    -0.783    -0.782    -0.781    -0.762
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.750    -0.747    -0.732    -0.729    -0.727    -0.715    -0.713
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.684    -0.653    -0.651    -0.649    -0.645    -0.645    -0.627
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.623    -0.615    -0.603    -0.596    -0.592    -0.570    -0.546
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.526    -0.514    -0.513    -0.485    -0.436    -0.435    -0.431
    (1.000)   (1.000)   (1.000)   (1.000)   (0.905)   (0.872)   (0.400)  
    -0.430    -0.424    -0.412    -0.404    -0.358    -0.292    -0.230
    (0.313)   (0.052)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.161    -0.083    -0.005     0.045     0.088     0.179     0.232
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.280     0.354     0.375
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.058    -1.058    -1.013    -1.013    -0.989    -0.989    -0.950
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.950    -0.897    -0.890    -0.883    -0.883    -0.876    -0.875
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.808    -0.802    -0.802    -0.799    -0.779    -0.776    -0.758
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.756    -0.748    -0.746    -0.723    -0.722    -0.704    -0.699
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.641    -0.634    -0.632    -0.628    -0.622    -0.595
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.592    -0.586    -0.580    -0.529    -0.523    -0.515    -0.511
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.482    -0.477    -0.440    -0.439    -0.435    -0.433    -0.426
    (1.000)   (1.000)   (1.078)   (1.064)   (0.791)   (0.645)   (0.093)  
    -0.403    -0.349    -0.348    -0.321    -0.228    -0.181    -0.173
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.159    -0.132    -0.103    -0.044    -0.015     0.021     0.112
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.123
    (0.000)   (
 k-point: 10
    -1.087    -1.087    -1.012    -1.012    -1.011    -1.011    -0.957
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.957    -0.922    -0.920    -0.891    -0.891    -0.828    -0.827
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.815    -0.814    -0.806    -0.803    -0.797    -0.794    -0.764
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.759    -0.758    -0.748    -0.741    -0.739    -0.705    -0.696
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.628    -0.614    -0.595    -0.591    -0.571    -0.571    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.534    -0.532    -0.523    -0.523    -0.481    -0.480    -0.479
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.477    -0.449    -0.435    -0.435    -0.404    -0.403    -0.335
    (1.000)   (1.011)   (0.850)   (0.792)   (0.000)   (0.000)   (0.000)  
    -0.314    -0.310    -0.289    -0.225    -0.119    -0.037     0.031
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.101     0.174     0.239     0.254     0.290
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1028.4830    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.34E-12 -0.38E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2198
 LARGEST POTENTIAL DIFFERENCE:  2.46796    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 38 :
           ---------------------

           BAND ENERGY          =     -10.4126289291    0.59386147
           HXC  CORRECTION      =    6239.1620457055  -95.96367440
           -------------------------------------------------------
           KINETIC  ENERGY      =     475.3982320073   -3.60991983
           IONIC    ENERGY      =   -6164.9452151968   95.22979723
           NONLOCAL ENERGY      =    -560.0276914450    4.93765848
           HARTREE  ENERGY      =    3058.7939117701  -89.02544509
           EXCHANGE CORRELATION =     -96.3158065861    0.23039814
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0024924588   -0.00132413
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -548.1159468074    7.76182686
           TOTAL ENERGY         =    -548.1171930368    7.76116479
  time for potential mixing  1291.89738690853119
 1623  SCFLOOP # H*Psi  AFTER ITERATION 38
 1295.51212096214294  SCFLOOP TIME  BEFORE ITERATION 39

  MAX AND MIN OF POTENTIAL     4.0591   -1.3116
  MAX AND MIN COMPLEX COMPONENT     0.12E-14 -0.15E-14

 after   3 iter., residual error = 0.287178E-02
 after   3 iter., residual error = 0.357755E-02
 after   3 iter., residual error = 0.443382E-02
 after   3 iter., residual error = 0.618798E-02
 after   3 iter., residual error = 0.485330E-02
 after   3 iter., residual error = 0.487301E-02
 after   3 iter., residual error = 0.640608E-02
 after   3 iter., residual error = 0.889780E-02
 after   3 iter., residual error = 0.649600E-02
 after   4 iter., residual error = 0.411276E-02

 The Fermi level (includes vxc(0)) is   -0.41285165 Ry

 vxc0(1)=   -0.63665718 Ry
 k-point:  1
    -1.257    -1.257    -1.219    -1.219    -1.090    -1.089    -1.075
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.075    -1.073    -1.073    -1.062    -1.062    -0.973    -0.890
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.861    -0.861    -0.842    -0.837    -0.822    -0.817    -0.806
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.777    -0.773    -0.748    -0.694    -0.669    -0.667    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.666    -0.665    -0.642    -0.633    -0.624    -0.623    -0.596
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.592    -0.586    -0.579    -0.578    -0.565    -0.547    -0.545
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.517    -0.508    -0.508    -0.506    -0.476    -0.475    -0.458
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.449    -0.442    -0.440    -0.422    -0.420    -0.378    -0.369
    (1.000)   (1.000)   (1.000)   (1.081)   (1.023)   (0.000)   (0.000)  
    -0.368    -0.343    -0.341    -0.266    -0.187    -0.071    -0.060
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.072     0.178     0.315     0.436     0.551     0.556
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.241    -1.241    -1.179    -1.179    -1.116    -1.116    -1.094
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.094    -1.073    -1.073    -1.022    -1.022    -0.924    -0.855
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.840    -0.840    -0.820    -0.811    -0.791    -0.787    -0.773
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.762    -0.755    -0.714    -0.685    -0.685    -0.677    -0.661
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.661    -0.650    -0.650    -0.648    -0.647    -0.631    -0.630
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.597    -0.582    -0.573    -0.562    -0.557    -0.538
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.535    -0.531    -0.503    -0.489    -0.486    -0.481    -0.479
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.478    -0.445    -0.435    -0.402    -0.386    -0.377    -0.371
    (1.000)   (1.000)   (1.001)   (0.005)   (0.000)   (0.000)   (0.000)  
    -0.357    -0.339    -0.270    -0.155    -0.065    -0.016     0.003
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.118     0.193     0.224     0.316     0.328     0.421
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.227    -1.227    -1.155    -1.155    -1.124    -1.124    -1.113
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.113    -1.068    -1.068    -0.939    -0.939    -0.852    -0.830
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.830    -0.822    -0.805    -0.798    -0.762    -0.758    -0.730
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.730    -0.719    -0.686    -0.686    -0.679    -0.675    -0.667
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.658    -0.651    -0.637    -0.633    -0.632    -0.622    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.611    -0.594    -0.586    -0.579    -0.574    -0.566    -0.549
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.537    -0.533    -0.508    -0.495    -0.470    -0.466    -0.444
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.430    -0.425    -0.415    -0.383    -0.378    -0.377    -0.366
    (1.021)   (1.077)   (0.623)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.331    -0.263    -0.186    -0.129    -0.074    -0.025     0.045
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.070     0.127     0.162     0.213     0.258
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.218    -1.218    -1.178    -1.178    -1.140    -1.140    -1.083
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.083    -1.065    -1.065    -0.853    -0.853    -0.833    -0.833
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.824    -0.821    -0.768    -0.765    -0.759    -0.748    -0.724
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.721    -0.698    -0.685    -0.678    -0.669    -0.666    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.652    -0.645    -0.640    -0.627    -0.624    -0.616    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.581    -0.575    -0.573    -0.566    -0.550    -0.550    -0.526
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.510    -0.506    -0.487    -0.478    -0.448    -0.444    -0.431
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.014)  
    -0.415    -0.393    -0.389    -0.364    -0.354    -0.339    -0.322
    (0.612)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.308    -0.305    -0.290    -0.230    -0.152    -0.149     0.125
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.133     0.143     0.173
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.204    -1.204    -1.167    -1.167    -1.121    -1.121    -1.110
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.110    -1.100    -1.100    -0.979    -0.979    -0.878    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.803    -0.803    -0.789    -0.765    -0.765    -0.750
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.747    -0.718    -0.710    -0.704    -0.701    -0.700    -0.681
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.679    -0.677    -0.646    -0.645    -0.643    -0.641    -0.636
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.608    -0.599    -0.582    -0.578    -0.570    -0.560    -0.540
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.528    -0.509    -0.508    -0.500    -0.499    -0.468    -0.466
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.462    -0.453    -0.411    -0.400    -0.385    -0.376    -0.372
    (1.000)   (1.000)   (0.232)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.324    -0.268    -0.192    -0.085    -0.005     0.038     0.072
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.166     0.269     0.362     0.373     0.421     0.440
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.181    -1.181    -1.163    -1.163    -1.144    -1.144    -1.110
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.110    -1.097    -1.097    -0.902    -0.902    -0.819    -0.801
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.782    -0.775    -0.769    -0.748    -0.745    -0.738
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.738    -0.721    -0.714    -0.710    -0.701    -0.691    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.674    -0.671    -0.657    -0.641    -0.628    -0.622    -0.619
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.614    -0.591    -0.588    -0.569    -0.558    -0.536    -0.531
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.517    -0.503    -0.490    -0.489    -0.472    -0.453    -0.438
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.424    -0.422    -0.404    -0.382    -0.378    -0.358    -0.310
    (1.080)   (1.072)   (0.015)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.248    -0.181    -0.107    -0.061    -0.029     0.017     0.122
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.132     0.169     0.246     0.296
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.183    -1.183    -1.171    -1.171    -1.165    -1.165    -1.099
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.099    -1.075    -1.075    -0.829    -0.829    -0.800    -0.800
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.794    -0.792    -0.777    -0.775    -0.760    -0.751    -0.732
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.731    -0.724    -0.715    -0.715    -0.710    -0.674    -0.668
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.656    -0.641    -0.619    -0.617    -0.606    -0.604    -0.593
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.583    -0.570    -0.570    -0.550    -0.548    -0.518    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.496    -0.495    -0.467    -0.442    -0.427    -0.425    -0.416
    (1.000)   (1.000)   (1.000)   (1.000)   (1.048)   (1.075)   (0.696)  
    -0.406    -0.396    -0.389    -0.310    -0.301    -0.301    -0.272
    (0.042)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.258    -0.223    -0.168    -0.128    -0.103    -0.083     0.146
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.149
    (0.000)   (
 k-point:  8
    -1.202    -1.202    -1.144    -1.144    -1.141    -1.141    -1.102
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.102    -1.102    -1.102    -0.863    -0.863    -0.805    -0.802
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.795    -0.774    -0.764    -0.758    -0.757    -0.754    -0.739
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.717    -0.702    -0.700    -0.697    -0.687    -0.687
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.673    -0.667    -0.658    -0.653    -0.613    -0.602    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.599    -0.584    -0.543    -0.540    -0.522    -0.508    -0.482
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.476    -0.472    -0.469    -0.446    -0.427    -0.424    -0.422
    (1.000)   (1.000)   (1.000)   (1.000)   (1.052)   (1.079)   (1.080)  
    -0.422    -0.408    -0.382    -0.370    -0.343    -0.281    -0.218
    (1.080)   (0.078)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.147    -0.074     0.003     0.092     0.118     0.194     0.223
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.355     0.389     0.431
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.225    -1.225    -1.164    -1.164    -1.138    -1.138    -1.100
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.100    -1.059    -1.059    -0.850    -0.850    -0.806    -0.803
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.799    -0.795    -0.784    -0.782    -0.767    -0.766    -0.735
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.727    -0.719    -0.718    -0.717    -0.714    -0.675    -0.673
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.642    -0.633    -0.620    -0.601    -0.576    -0.573    -0.560
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.554    -0.535    -0.531    -0.516    -0.490    -0.467    -0.464
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.438    -0.435    -0.425    -0.416    -0.416    -0.412    -0.398
    (1.000)   (1.002)   (1.071)   (0.729)   (0.707)   (0.347)   (0.000)  
    -0.388    -0.353    -0.349    -0.275    -0.238    -0.237    -0.208
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.157    -0.095    -0.065    -0.025     0.018     0.038     0.162
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.175
    (0.000)   (
 k-point: 10
    -1.252    -1.252    -1.161    -1.161    -1.160    -1.160    -1.087
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.087    -1.011    -1.011    -0.871    -0.871    -0.829    -0.828
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.802    -0.801    -0.794    -0.792    -0.787    -0.783    -0.755
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.752    -0.735    -0.731    -0.722    -0.720    -0.655    -0.648
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.597    -0.586    -0.584    -0.572    -0.570    -0.552    -0.517
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.500    -0.493    -0.491    -0.459    -0.432    -0.428    -0.428
    (1.000)   (1.000)   (1.000)   (1.000)   (1.007)   (1.038)   (1.038)  
    -0.428    -0.416    -0.393    -0.392    -0.380    -0.375    -0.348
    (1.041)   (0.698)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.322    -0.299    -0.294    -0.201    -0.106    -0.039     0.037
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.114     0.189     0.259     0.289     0.356
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1066.3054    0.0002
  MAX AND MIN COMPLEX COMPONENT     0.33E-12 -0.39E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2374
 LARGEST POTENTIAL DIFFERENCE:  5.20126    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 39 :
           ---------------------

           BAND ENERGY          =     -10.8365658898   -0.42393696
           HXC  CORRECTION      =    6029.0674636479  ************
           -------------------------------------------------------
           KINETIC  ENERGY      =     474.7728846692   -0.62534734
           IONIC    ENERGY      =   -5955.4729236902  209.47229151
           NONLOCAL ENERGY      =    -559.2039905167    0.82370093
           HARTREE  ENERGY      =    2864.4199056172  ************
           EXCHANGE CORRELATION =     -96.1217267382    0.19407985
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =      -0.0007772338    0.00171523
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -532.6243704030   15.49157640
           TOTAL ENERGY         =    -532.6247590199   15.49243402
  time for potential mixing  1322.98987293243408
 1664  SCFLOOP # H*Psi  AFTER ITERATION 39
 1326.60460805892944  SCFLOOP TIME  BEFORE ITERATION 40

  MAX AND MIN OF POTENTIAL     4.0856   -1.3444
  MAX AND MIN COMPLEX COMPONENT     0.16E-14 -0.16E-14

 after   3 iter., residual error = 0.178199E-02
 after   3 iter., residual error = 0.207525E-02
 after   3 iter., residual error = 0.244605E-02
 after   3 iter., residual error = 0.342739E-02
 after   3 iter., residual error = 0.245156E-02
 after   3 iter., residual error = 0.249573E-02
 after   3 iter., residual error = 0.365283E-02
 after   3 iter., residual error = 0.455217E-02
 after   3 iter., residual error = 0.355428E-02
 after   4 iter., residual error = 0.304862E-02

 The Fermi level (includes vxc(0)) is   -0.39794543 Ry

 vxc0(1)=   -0.64329079 Ry
 k-point:  1
    -1.307    -1.307    -1.271    -1.271    -1.143    -1.143    -1.139
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.139    -1.125    -1.125    -1.094    -1.094    -0.976    -0.905
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.849    -0.836    -0.836    -0.832    -0.814    -0.807    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.784    -0.776    -0.757    -0.698    -0.653    -0.653    -0.652
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.652    -0.635    -0.614    -0.602    -0.598    -0.594    -0.592
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.591    -0.584    -0.578    -0.576    -0.568    -0.548    -0.514
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.506    -0.500    -0.497    -0.491    -0.478    -0.463    -0.449
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.434    -0.427    -0.416    -0.413    -0.392    -0.376    -0.359
    (1.000)   (1.000)   (1.013)   (1.042)   (0.062)   (0.000)   (0.000)  
    -0.354    -0.343    -0.340    -0.267    -0.188    -0.074    -0.065
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.071     0.169     0.309     0.435     0.547     0.553
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  2
    -1.290    -1.290    -1.234    -1.234    -1.174    -1.174    -1.146
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.146    -1.136    -1.136    -1.050    -1.050    -0.926    -0.864
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.828    -0.822    -0.811    -0.792    -0.779    -0.777    -0.765
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.764    -0.743    -0.721    -0.680    -0.680    -0.672    -0.646
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.645    -0.637    -0.637    -0.623    -0.623    -0.607    -0.606
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.591    -0.585    -0.575    -0.562    -0.556    -0.554    -0.537
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.532    -0.523    -0.493    -0.486    -0.482    -0.475    -0.453
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.450    -0.426    -0.418    -0.386    -0.385    -0.373    -0.368
    (1.000)   (1.000)   (1.005)   (0.002)   (0.001)   (0.000)   (0.000)  
    -0.353    -0.339    -0.264    -0.157    -0.066    -0.019     0.001
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.118     0.163     0.215     0.277     0.331     0.414
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  3
    -1.277    -1.277    -1.213    -1.213    -1.178    -1.178    -1.169
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.169    -1.133    -1.133    -0.961    -0.961    -0.848    -0.821
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.816    -0.810    -0.797    -0.784    -0.763    -0.747    -0.717
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.717    -0.704    -0.687    -0.676    -0.661    -0.659    -0.657
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.640    -0.637    -0.631    -0.616    -0.615    -0.602    -0.597
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.593    -0.592    -0.586    -0.579    -0.567    -0.563    -0.557
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.530    -0.530    -0.507    -0.476    -0.444    -0.440    -0.424
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.416    -0.408    -0.400    -0.377    -0.377    -0.376    -0.364
    (1.010)   (1.083)   (0.617)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.333    -0.271    -0.197    -0.147    -0.094    -0.033     0.040
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.070     0.127     0.159     0.203     0.252
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  4
    -1.269    -1.269    -1.236    -1.236    -1.190    -1.190    -1.143
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.143    -1.129    -1.129    -0.855    -0.855    -0.820    -0.820
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.804    -0.800    -0.773    -0.770    -0.763    -0.750    -0.711
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.703    -0.683    -0.677    -0.665    -0.660    -0.654    -0.649
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.632    -0.628    -0.623    -0.619    -0.613    -0.609    -0.585
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.579    -0.574    -0.570    -0.558    -0.552    -0.543    -0.521
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.509    -0.499    -0.481    -0.475    -0.427    -0.415    -0.409
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.019)   (1.081)  
    -0.405    -0.381    -0.376    -0.362    -0.361    -0.337    -0.337
    (1.031)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.316    -0.308    -0.297    -0.222    -0.157    -0.139     0.097
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.123     0.148     0.172
    (0.000)   (0.000)   (0.000)   (
 k-point:  5
    -1.254    -1.254    -1.222    -1.222    -1.177    -1.177    -1.166
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.166    -1.163    -1.163    -1.005    -1.005    -0.880    -0.824
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.797    -0.779    -0.778    -0.778    -0.758    -0.749    -0.743
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.726    -0.718    -0.708    -0.688    -0.688    -0.672    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.659    -0.657    -0.655    -0.650    -0.644    -0.631    -0.626
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.613    -0.603    -0.564    -0.556    -0.547    -0.543    -0.528
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.519    -0.508    -0.507    -0.492    -0.472    -0.461    -0.461
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.427    -0.425    -0.412    -0.407    -0.384    -0.373    -0.357
    (1.000)   (1.000)   (1.052)   (1.066)   (0.001)   (0.000)   (0.000)  
    -0.323    -0.268    -0.187    -0.087    -0.008     0.035     0.071
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.165     0.259     0.346     0.375     0.391     0.439
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  6
    -1.233    -1.233    -1.214    -1.214    -1.200    -1.200    -1.170
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.170    -1.159    -1.159    -0.921    -0.921    -0.815    -0.791
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.786    -0.768    -0.756    -0.750    -0.733    -0.730    -0.725
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.718    -0.715    -0.703    -0.698    -0.688    -0.676    -0.674
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.660    -0.653    -0.650    -0.645    -0.635    -0.633    -0.614
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.594    -0.591    -0.580    -0.558    -0.546    -0.532    -0.513
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.503    -0.490    -0.485    -0.461    -0.460    -0.425    -0.420
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.002)  
    -0.418    -0.416    -0.396    -0.384    -0.367    -0.357    -0.308
    (1.004)   (1.013)   (0.249)   (0.001)   (0.000)   (0.000)   (0.000)  
    -0.250    -0.187    -0.115    -0.084    -0.052     0.010     0.113
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.132     0.166     0.234     0.290
    (0.000)   (0.000)   (0.000)   (0.000)   (
 k-point:  7
    -1.235    -1.235    -1.226    -1.226    -1.219    -1.219    -1.161
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.161    -1.134    -1.134    -0.831    -0.831    -0.787    -0.786
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.776    -0.770    -0.760    -0.757    -0.743    -0.740    -0.729
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.729    -0.710    -0.708    -0.703    -0.703    -0.682    -0.675
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.649    -0.639    -0.618    -0.617    -0.598    -0.593    -0.580
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.580    -0.563    -0.559    -0.532    -0.530    -0.511    -0.507
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.489    -0.489    -0.457    -0.429    -0.427    -0.422    -0.396
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (0.211)  
    -0.392    -0.373    -0.365    -0.324    -0.322    -0.296    -0.278
    (0.066)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.263    -0.226    -0.171    -0.117    -0.102    -0.090     0.147
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.153
    (0.000)   (
 k-point:  8
    -1.249    -1.249    -1.203    -1.203    -1.199    -1.199    -1.165
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.165    -1.155    -1.155    -0.868    -0.868    -0.796    -0.790
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.780    -0.749    -0.747    -0.745    -0.742    -0.729    -0.728
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.719    -0.713    -0.709    -0.708    -0.703    -0.681    -0.666
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.665    -0.659    -0.645    -0.641    -0.609    -0.604    -0.599
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.594    -0.583    -0.543    -0.507    -0.504    -0.477    -0.463
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.462    -0.461    -0.457    -0.427    -0.419    -0.418    -0.415
    (1.000)   (1.000)   (1.000)   (1.000)   (1.003)   (1.005)   (1.022)  
    -0.412    -0.400    -0.384    -0.358    -0.340    -0.282    -0.218
    (1.043)   (0.640)   (0.001)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.150    -0.080    -0.003     0.086     0.118     0.182     0.212
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.337     0.397     0.421
    (0.000)   (0.000)   (0.000)   (
 k-point:  9
    -1.272    -1.272    -1.223    -1.223    -1.197    -1.197    -1.160
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.160    -1.112    -1.112    -0.839    -0.839    -0.796    -0.795
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.781    -0.771    -0.761    -0.757    -0.754    -0.754    -0.740
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.734    -0.729    -0.726    -0.710    -0.708    -0.667    -0.662
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.635    -0.626    -0.611    -0.597    -0.573    -0.565    -0.553
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.549    -0.519    -0.493    -0.493    -0.489    -0.455    -0.454
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.427    -0.426    -0.421    -0.417    -0.400    -0.389    -0.386
    (1.000)   (1.000)   (1.001)   (1.006)   (0.564)   (0.014)   (0.002)  
    -0.371    -0.348    -0.346    -0.271    -0.260    -0.259    -0.211
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.159    -0.099    -0.059    -0.031     0.012     0.032     0.159
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.168
    (0.000)   (
 k-point: 10
    -1.298    -1.298    -1.219    -1.219    -1.219    -1.219    -1.146
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -1.146    -1.064    -1.064    -0.860    -0.859    -0.807    -0.805
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.787    -0.784    -0.784    -0.779    -0.775    -0.770    -0.763
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.760    -0.737    -0.728    -0.724    -0.719    -0.653    -0.645
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.590    -0.579    -0.566    -0.558    -0.545    -0.524    -0.518
    (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)   (1.000)  
    -0.481    -0.468    -0.467    -0.448    -0.420    -0.419    -0.418
    (1.000)   (1.000)   (1.000)   (1.000)   (1.001)   (1.002)   (1.004)  
    -0.417    -0.393    -0.382    -0.380    -0.364    -0.361    -0.352
    (1.007)   (0.073)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
    -0.329    -0.296    -0.291    -0.205    -0.112    -0.044     0.009
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (0.000)  
     0.060     0.102     0.217     0.227     0.378
    (0.000)   (0.000)   (0.000)   (0.000)   (0.000)   (

  MAX AND MIN OF CHARGE DENSITY  1076.5389    0.0001
  MAX AND MIN COMPLEX COMPONENT     0.32E-12 -0.40E-12

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      2496
 LARGEST POTENTIAL DIFFERENCE:  6.48425    
 WITH KINETIC ENERGY:    0.011417



           ITERATION NUMBER 40 :
           ---------------------

           BAND ENERGY          =     -10.5600103688    0.27655552
           HXC  CORRECTION      =    5930.5442803566  -98.52318329
           -------------------------------------------------------
           KINETIC  ENERGY      =     468.2727242922   -6.50016038
           IONIC    ENERGY      =   -5858.8657839252   96.60713976
           NONLOCAL ENERGY      =    -550.5112310925    8.69275942
           HARTREE  ENERGY      =    2776.4230345094  -87.99687111
           EXCHANGE CORRELATION =     -95.4491628084    0.67256393
           -------------------------------------------------------
           ALPHA TERM           =     102.2243847506    0.00000000
           EWALD TERM           =    2636.7574841220    0.00000000
           SMEARING CORRECTION  =       0.0005115267    0.00128876
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =    -521.1482943885   11.47607601
           TOTAL ENERGY         =    -521.1480386252   11.47672039
  time for potential mixing  1356.08393800258636
 1705  SCFLOOP # H*Psi  AFTER ITERATION 40
********************
 WARNING: SCFLOOP NOT CONVERGED IN  40 ITERATIONS
 1361.58380424976349  SCFLOOP TIME  AFTER ITERATION 41


 FORCE/STRESS ANALYSIS
 *********************


 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1     12.863   0.000   1.838  -11.2940697023  0.0000000000  0.0000000000
  2     20.214   0.000   1.838  -17.8499363113  0.0000000000  0.0000000000
  3     27.564   0.000   1.838   -3.0989049172  0.0000000000  0.0000000000
  4     34.914   0.000   1.838    6.8201639776  0.0000000000  0.0000000000
  5     42.265   0.000   1.838   24.1750733592  0.0000000000  0.0000000000
  6     16.538   0.000   5.513  -24.1750733592  0.0000000000  0.0000000000
  7     23.889   0.000   5.513   -6.8201639776  0.0000000000  0.0000000000
  8     31.239   0.000   5.513    3.0989049172  0.0000000000  0.0000000000
  9     38.590   0.000   5.513   17.8499363113  0.0000000000  0.0000000000
 10     45.940   0.000   5.513   11.2940697023  0.0000000000  0.0000000000


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
     -51.17764452 45.26737634 45.26737634  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
       -473.93819   419.20528   419.20528     0.00000     0.00000     0.00000

  TOTAL COMPUTING TIME FOR JOB:    1364.07

  TOTAL ELAPSED COMPUTING TIME:    1364.94