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

               RUN Tue Dec 24 11:04:41 2002 ON    1 PROCESSOR

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

 atomic positions relative to lattice vectors:

 Si #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 Si #   2:    0.250000000000    0.250000000000    0.250000000000     0.20

 atomic positions in cartesian coordinates:

 Si #   1:    0.000000000000    0.000000000000    0.000000000000     0.20
 Si #   2:    2.537080625040    2.537080625040    2.537080625040     0.20

 Cell volume =  261.2900 au.

 lattice vectors (a.u.)

     5.074161250080    5.074161250080    0.000000000000
     0.000000000000    5.074161250080    5.074161250080
     5.074161250080    0.000000000000    5.074161250080

 reciprocal basis (a.u.)

     0.619135360261    0.619135360261   -0.619135360261
    -0.619135360261    0.619135360261    0.619135360261
     0.619135360261   -0.619135360261    0.619135360261

 The point group of the crystal is the full cubic       group

 the space group of the crystal is symmorphic

 Operation number    1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24



 Operation number   25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48



    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     0  0  1    -1 -1 -1     1  0  0      0.00000  0.00000  0.00000 C2   
    3     0  1  0     1  0  0    -1 -1 -1      0.00000  0.00000  0.00000 C2   
    4    -1 -1 -1     0  0  1     0  1  0      0.00000  0.00000  0.00000 C2   
    5     0  0  1     1  0  0     0  1  0      0.00000  0.00000  0.00000 C3   
    6     1  0  0     0  0  1    -1 -1 -1      0.00000  0.00000  0.00000 C3   
    7    -1 -1 -1     0  1  0     1  0  0      0.00000  0.00000  0.00000 C3   
    8     0  1  0    -1 -1 -1     0  0  1      0.00000  0.00000  0.00000 C3   
    9     0  1  0     0  0  1     1  0  0      0.00000  0.00000  0.00000 C3   
   10    -1 -1 -1     1  0  0     0  0  1      0.00000  0.00000  0.00000 C3   
   11     1  0  0    -1 -1 -1     0  1  0      0.00000  0.00000  0.00000 C3   
   12     0  0  1     0  1  0    -1 -1 -1      0.00000  0.00000  0.00000 C3   
   13    -1  0  0     0  0 -1     0 -1  0      0.25000  0.25000  0.25000 C2   
   14     0  0 -1    -1  0  0     1  1  1      0.25000  0.25000  0.25000 C4   
   15     0 -1  0     1  1  1    -1  0  0      0.25000  0.25000  0.25000 C4   
   16     1  1  1     0 -1  0     0  0 -1      0.25000  0.25000  0.25000 C2   
   17     0  0 -1     0 -1  0    -1  0  0      0.25000  0.25000  0.25000 C2   
   18    -1  0  0     1  1  1     0  0 -1      0.25000  0.25000  0.25000 C2   
   19     1  1  1    -1  0  0     0 -1  0      0.25000  0.25000  0.25000 C4   
   20     0 -1  0     0  0 -1     1  1  1      0.25000  0.25000  0.25000 C4   
   21     0 -1  0    -1  0  0     0  0 -1      0.25000  0.25000  0.25000 C2   
   22     1  1  1     0  0 -1    -1  0  0      0.25000  0.25000  0.25000 C4   
   23    -1  0  0     0 -1  0     1  1  1      0.25000  0.25000  0.25000 C2   
   24     0  0 -1     1  1  1     0 -1  0      0.25000  0.25000  0.25000 C4   
   25    -1  0  0     0 -1  0     0  0 -1      0.25000  0.25000  0.25000 IE   
   26     0  0 -1     1  1  1    -1  0  0      0.25000  0.25000  0.25000 IC2  
   27     0 -1  0    -1  0  0     1  1  1      0.25000  0.25000  0.25000 IC2  
   28     1  1  1     0  0 -1     0 -1  0      0.25000  0.25000  0.25000 IC2  
   29     0  0 -1    -1  0  0     0 -1  0      0.25000  0.25000  0.25000 IC3  
   30    -1  0  0     0  0 -1     1  1  1      0.25000  0.25000  0.25000 IC3  
   31     1  1  1     0 -1  0    -1  0  0      0.25000  0.25000  0.25000 IC3  
   32     0 -1  0     1  1  1     0  0 -1      0.25000  0.25000  0.25000 IC3  
   33     0 -1  0     0  0 -1    -1  0  0      0.25000  0.25000  0.25000 IC3  
   34     1  1  1    -1  0  0     0  0 -1      0.25000  0.25000  0.25000 IC3  
   35    -1  0  0     1  1  1     0 -1  0      0.25000  0.25000  0.25000 IC3  
   36     0  0 -1     0 -1  0     1  1  1      0.25000  0.25000  0.25000 IC3  
   37     1  0  0     0  0  1     0  1  0      0.00000  0.00000  0.00000 IC2  
   38     0  0  1     1  0  0    -1 -1 -1      0.00000  0.00000  0.00000 IC4  
   39     0  1  0    -1 -1 -1     1  0  0      0.00000  0.00000  0.00000 IC4  
   40    -1 -1 -1     0  1  0     0  0  1      0.00000  0.00000  0.00000 IC2  
   41     0  0  1     0  1  0     1  0  0      0.00000  0.00000  0.00000 IC2  
   42     1  0  0    -1 -1 -1     0  0  1      0.00000  0.00000  0.00000 IC2  
   43    -1 -1 -1     1  0  0     0  1  0      0.00000  0.00000  0.00000 IC4  
   44     0  1  0     0  0  1    -1 -1 -1      0.00000  0.00000  0.00000 IC4  
   45     0  1  0     1  0  0     0  0  1      0.00000  0.00000  0.00000 IC2  
   46    -1 -1 -1     0  0  1     1  0  0      0.00000  0.00000  0.00000 IC4  
   47     1  0  0     0  1  0    -1 -1 -1      0.00000  0.00000  0.00000 IC2  
   48     0  0  1    -1 -1 -1     0  1  0      0.00000  0.00000  0.00000 IC4  
  skipping symmetry check!

 Restoring inversion symmetry...

 New coordinates:


 Si #   1:   -0.125000000000   -0.125000000000   -0.125000000000
 Si #   2:    0.125000000000    0.125000000000    0.125000000000



 The point group of the crystal is the full cubic       group

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

 Operation number    1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24



 Operation number   25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48



    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     0  0  1    -1 -1 -1     1  0  0      0.00000  0.50000  0.00000 C2   
    3     0  1  0     1  0  0    -1 -1 -1      0.00000  0.00000  0.50000 C2   
    4    -1 -1 -1     0  0  1     0  1  0      0.50000  0.00000  0.00000 C2   
    5     0  0  1     1  0  0     0  1  0      0.00000  0.00000  0.00000 C3   
    6     1  0  0     0  0  1    -1 -1 -1      0.00000  0.50000  0.00000 C3   
    7    -1 -1 -1     0  1  0     1  0  0      0.00000  0.00000  0.50000 C3   
    8     0  1  0    -1 -1 -1     0  0  1     -0.50000  0.00000  0.00000 C3   
    9     0  1  0     0  0  1     1  0  0      0.00000  0.00000  0.00000 C3   
   10    -1 -1 -1     1  0  0     0  0  1      0.00000  0.50000  0.00000 C3   
   11     1  0  0    -1 -1 -1     0  1  0      0.00000  0.00000  0.50000 C3   
   12     0  0  1     0  1  0    -1 -1 -1     -0.50000  0.00000  0.00000 C3   
   13    -1  0  0     0  0 -1     0 -1  0      0.00000  0.00000  0.00000 C2   
   14     0  0 -1    -1  0  0     1  1  1      0.00000 -0.50000  0.00000 C4   
   15     0 -1  0     1  1  1    -1  0  0      0.00000  0.00000 -0.50000 C4   
   16     1  1  1     0 -1  0     0  0 -1     -0.50000  0.00000  0.00000 C2   
   17     0  0 -1     0 -1  0    -1  0  0      0.00000  0.00000  0.00000 C2   
   18    -1  0  0     1  1  1     0  0 -1      0.00000  0.50000  0.00000 C2   
   19     1  1  1    -1  0  0     0 -1  0      0.00000  0.00000  0.50000 C4   
   20     0 -1  0     0  0 -1     1  1  1     -0.50000  0.00000  0.00000 C4   
   21     0 -1  0    -1  0  0     0  0 -1      0.00000  0.00000  0.00000 C2   
   22     1  1  1     0  0 -1    -1  0  0      0.00000  0.50000  0.00000 C4   
   23    -1  0  0     0 -1  0     1  1  1      0.00000  0.00000 -0.50000 C2   
   24     0  0 -1     1  1  1     0 -1  0     -0.50000  0.00000  0.00000 C4   
   25    -1  0  0     0 -1  0     0  0 -1      0.00000  0.00000  0.00000 IE   
   26     0  0 -1     1  1  1    -1  0  0      0.00000  0.50000  0.00000 IC2  
   27     0 -1  0    -1  0  0     1  1  1      0.00000  0.00000 -0.50000 IC2  
   28     1  1  1     0  0 -1     0 -1  0     -0.50000  0.00000  0.00000 IC2  
   29     0  0 -1    -1  0  0     0 -1  0      0.00000  0.00000  0.00000 IC3  
   30    -1  0  0     0  0 -1     1  1  1      0.00000  0.50000  0.00000 IC3  
   31     1  1  1     0 -1  0    -1  0  0      0.00000  0.00000 -0.50000 IC3  
   32     0 -1  0     1  1  1     0  0 -1     -0.50000  0.00000  0.00000 IC3  
   33     0 -1  0     0  0 -1    -1  0  0      0.00000  0.00000  0.00000 IC3  
   34     1  1  1    -1  0  0     0  0 -1      0.00000  0.50000  0.00000 IC3  
   35    -1  0  0     1  1  1     0 -1  0      0.00000  0.00000 -0.50000 IC3  
   36     0  0 -1     0 -1  0     1  1  1     -0.50000  0.00000  0.00000 IC3  
   37     1  0  0     0  0  1     0  1  0      0.00000  0.00000  0.00000 IC2  
   38     0  0  1     1  0  0    -1 -1 -1      0.00000  0.50000  0.00000 IC4  
   39     0  1  0    -1 -1 -1     1  0  0      0.00000  0.00000  0.50000 IC4  
   40    -1 -1 -1     0  1  0     0  0  1     -0.50000  0.00000  0.00000 IC2  
   41     0  0  1     0  1  0     1  0  0      0.00000  0.00000  0.00000 IC2  
   42     1  0  0    -1 -1 -1     0  0  1      0.00000  0.50000  0.00000 IC2  
   43    -1 -1 -1     1  0  0     0  1  0      0.00000  0.00000  0.50000 IC4  
   44     0  1  0     0  0  1    -1 -1 -1      0.50000  0.00000  0.00000 IC4  
   45     0  1  0     1  0  0     0  0  1      0.00000  0.00000  0.00000 IC2  
   46    -1 -1 -1     0  0  1     1  0  0      0.00000  0.50000  0.00000 IC4  
   47     1  0  0     0  1  0    -1 -1 -1      0.00000  0.00000  0.50000 IC2  
   48     0  0  1    -1 -1 -1     0  1  0     -0.50000  0.00000  0.00000 IC4  
  skipping symmetry check!

 EXCHANGE-CORRELATION: CEPERLEY-ALDER

 ENERGY CUTOFF EMAX               =    25.000000
 BROYDEN MIXING CUTOFF            =     5.000000
 ENERGY SUBMATRIX CUTOFF EMAX     =     5.000000
 POTENTIAL CONVERGENCE CRITERION  = 0.100000E-05
 SAFETY FOR DIAGONALIZATION       =     1.000000
 DIAGONALIZATION ACCURACY         = 0.100000E-11
 DIAGONALIZATION METHOD           = Grassmann   
 POTENITAL MIXING  METHOD         = pulay_kerker
 GAUSSIAN BROADENING
 SMEARING PARAMETER [eV]          =     0.050000
 OPTIMIZING STARTING GUESS IN NMR CALCULATION
 OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION


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


 SIZE OF POTENTIAL GSPACE =     4477 WITH FFT GRID     24    24    24


 POTENTIALS :
 ------------
  USING an FHI pseudopotential
 
  2.00  2.00  0.00  atomic occupations
 vql0= 55.6688692537315148

 Nonlocal potential: 
 ------------------
 Number of projectors:    16

 NORMALIZED EWALD ENERGY =   -108.59104396

 EWALD ANALYSIS
 **************
                                                  1/3
 ENERGY :            ENERGY (RY)                *V    (RY*A.U.)
                  -16.9858158735                -108.591043958

 FORCES(CARTESIAN) :   N           COORD                   FORCE (RY/A.U.)
                   A1    A2    A3           -X-       -Y-       -Z-
            1   -0.125-0.125-0.125       0.000000  0.000000  0.000000
            2    0.125 0.125 0.125       0.000000  0.000000  0.000000

 STRESS(CARTESIAN) :                         SIGMA * V (RY)
              -XX-      -YY-      -ZZ-      -XY-      -YZ-      -ZX-
          -5.661939 -5.661939 -5.661939  0.000000  0.000000  0.000000


 K POINT GENERATION:
 ------------------
    10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS :
    N =    4    4    4      S =  0.50  0.50  0.50      NB =    4

    I       W                 RK                      RKCAR            EKIN

    1     0.0312500     0.1250  0.1250  0.1250     0.077  0.077  0.077     0.018
    2     0.0937500     0.1250  0.1250  0.3750     0.232 -0.077  0.232     0.114
    3     0.0937500     0.1250  0.1250  0.6250     0.232 -0.387  0.232     0.258
    4     0.0937500     0.1250  0.1250  0.8750     0.077 -0.232  0.077     0.066
    5     0.0937500     0.1250  0.3750  0.3750     0.077  0.077  0.387     0.162
    6     0.1875000     0.1250  0.3750  0.6250     0.232 -0.077  0.542     0.353
    7     0.1875000     0.1250  0.3750  0.8750    -0.232  0.387  0.077     0.210
    8     0.0937500     0.1250  0.6250  0.6250     0.077  0.077  0.697     0.497
    9     0.0312500     0.3750  0.3750  0.3750     0.232  0.232  0.232     0.162
   10     0.0937500     0.3750  0.3750  0.6250     0.387  0.077  0.387     0.305

 HAMILTON MATRIX DIMENSIONS:
 ---------------------------
                    K-POINT                    DIMENSION
   1        0.1250    0.1250    0.1250               540
   2        0.1250    0.1250    0.3750               553
   3        0.1250    0.1250    0.6250               556
   4        0.1250    0.1250    0.8750               554
   5        0.1250    0.3750    0.3750               553
   6        0.1250    0.3750    0.6250               550
   7        0.1250    0.3750    0.8750               554
   8        0.1250    0.6250    0.6250               554
   9        0.3750    0.3750    0.3750               550
  10        0.3750    0.3750    0.6250               547


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

  MAX AND MIN OF CHARGE DENSITY    17.3294    1.7762
  MAX AND MIN COMPLEX COMPONENT      0.0       0.0    

-------------------- BEGIN OF SELF-CONSISTENT LOOP --------------------
 2.43033826351165771  SCFLOOP TIME  BEFORE ITERATION 1

  MAX AND MIN OF POTENTIAL     5.1239   -1.6751
  MAX AND MIN COMPLEX COMPONENT      0.0       0.0    


 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =      1.265625
            pot decl read_pseudo  =      0.546509
            pot_gspace            =      0.632446
            vout                  =      0.068314
            k_gspace              =      0.462341
            wavefunction- all k   =      0.741577
            mixing in scfloop     =      2.869171
            k-space NON-local     =      0.134033
 +  start guess memory
            glist-to map vloc     =      0.062500
            dense ham             =      0.062500
            vnlsub map Vnon-loc   =      0.031250
 or +  diagonalization memory
            wf copy in CG         =      0.370789
            occupied space in CG  =      0.002472

 Estimated total memory usage:     19.093 MBytes / proc
 
 after   4 iter., residual error = 0.887219E-03
 after   4 iter., residual error = 0.160640E-02
 after   4 iter., residual error = 0.114113E-02
 after   4 iter., residual error = 0.164430E-02
 after   4 iter., residual error = 0.120134E-02
 after   4 iter., residual error = 0.533146E-03
 after   4 iter., residual error = 0.995413E-03
 after   4 iter., residual error = 0.810009E-03
 after   4 iter., residual error = 0.103776E-02
 after   4 iter., residual error = 0.860004E-03

 The Fermi level (includes vxc(0)) is   -0.00419665 Ry

 vxc0(1)=   -0.69326762 Ry
 k-point:  1
    -0.868    -0.115    -0.022    -0.022
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.791    -0.338    -0.166    -0.057
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.704    -0.494    -0.164    -0.113
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.828    -0.235    -0.095    -0.089
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.750    -0.363    -0.192    -0.159
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.626    -0.510    -0.293    -0.213
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.719    -0.429    -0.239    -0.139
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.639    -0.503    -0.248    -0.194
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.758    -0.435    -0.079    -0.079
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.667    -0.488    -0.288    -0.136
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    24.0220    0.8225
  MAX AND MIN COMPLEX COMPONENT     0.28E-14 -0.33E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      3964
 LARGEST POTENTIAL DIFFERENCE: 0.150335E-01
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.5780157134    0.00000000
           HXC  CORRECTION      =       1.1777476621    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.3127200054    0.00000000
           IONIC    ENERGY      =      -4.4257389085    0.00000000
           NONLOCAL ENERGY      =      -0.4867130456    0.00000000
           HARTREE  ENERGY      =       1.1768901613    0.00000000
           EXCHANGE CORRELATION =      -4.8696615792    0.00000000
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8694558773    0.00000000
           TOTAL ENERGY         =     -15.8694558773    0.00000000
  time for potential mixing  1.54366719722747803
 60  SCFLOOP # H*Psi  AFTER ITERATION 1
 3.97270166873931885  SCFLOOP TIME  BEFORE ITERATION 2

  MAX AND MIN OF POTENTIAL     5.1380   -1.6684
  MAX AND MIN COMPLEX COMPONENT     0.11E-15 -0.11E-15

 after   3 iter., residual error = 0.110122E-04
 after   3 iter., residual error = 0.342533E-05
 after   3 iter., residual error = 0.246785E-05
 after   3 iter., residual error = 0.856205E-05
 after   3 iter., residual error = 0.289842E-05
 after   3 iter., residual error = 0.147242E-05
 after   3 iter., residual error = 0.240148E-05
 after   3 iter., residual error = 0.163736E-05
 after   3 iter., residual error = 0.102522E-04
 after   3 iter., residual error = 0.255888E-05

 The Fermi level (includes vxc(0)) is    0.01550638 Ry

 vxc0(1)=   -0.67634023 Ry
 k-point:  1
    -0.850    -0.096    -0.002    -0.002
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.772    -0.319    -0.147    -0.037
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.685    -0.476    -0.145    -0.094
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.810    -0.216    -0.075    -0.070
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.732    -0.343    -0.173    -0.140
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.607    -0.491    -0.275    -0.194
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.700    -0.409    -0.221    -0.120
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.620    -0.483    -0.229    -0.175
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.739    -0.416    -0.060    -0.060
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.648    -0.469    -0.270    -0.117
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    23.9514    0.8373
  MAX AND MIN COMPLEX COMPONENT     0.27E-14 -0.28E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      3964
 LARGEST POTENTIAL DIFFERENCE: 0.134823E-01
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.5945782507    0.01656254
           HXC  CORRECTION      =       1.1871267209    0.00937906
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.2947304460   -0.01798956
           IONIC    ENERGY      =      -4.4061630058    0.01957590
           NONLOCAL ENERGY      =      -0.4811159104    0.00559714
           HARTREE  ENERGY      =       1.1634056682   -0.01348449
           EXCHANGE CORRELATION =      -4.8649441886    0.00471739
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8710395014   -0.00158362
           TOTAL ENERGY         =     -15.8710395014   -0.00158362
  time for potential mixing  2.15985906124114990
 100  SCFLOOP # H*Psi  AFTER ITERATION 2
 4.58888924121856689  SCFLOOP TIME  BEFORE ITERATION 3

  MAX AND MIN OF POTENTIAL     5.2591   -1.6107
  MAX AND MIN COMPLEX COMPONENT     0.16E-15 -0.15E-15

 after   3 iter., residual error = 0.119148E-03
 after   3 iter., residual error = 0.104498E-03
 after   3 iter., residual error = 0.754760E-04
 after   3 iter., residual error = 0.109277E-03
 after   3 iter., residual error = 0.707025E-04
 after   3 iter., residual error = 0.662328E-04
 after   3 iter., residual error = 0.918058E-04
 after   3 iter., residual error = 0.616532E-04
 after   3 iter., residual error = 0.747488E-04
 after   3 iter., residual error = 0.617105E-04

 The Fermi level (includes vxc(0)) is    0.03921644 Ry

 vxc0(1)=   -0.67688808 Ry
 k-point:  1
    -0.835    -0.075     0.022     0.022
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.756    -0.301    -0.131    -0.014
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.666    -0.463    -0.128    -0.074
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.794    -0.195    -0.056    -0.050
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.715    -0.322    -0.159    -0.123
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.587    -0.471    -0.266    -0.182
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.682    -0.391    -0.208    -0.103
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.602    -0.463    -0.218    -0.159
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.722    -0.402    -0.038    -0.038
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.628    -0.452    -0.260    -0.099
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.8330    0.9455
  MAX AND MIN COMPLEX COMPONENT     0.26E-14 -0.28E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1144
 LARGEST POTENTIAL DIFFERENCE: 0.904597E-03
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7348033677    0.14022512
           HXC  CORRECTION      =       1.2739897107    0.08686299
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1738032172   -0.12092723
           IONIC    ENERGY      =      -4.2518948870    0.15426812
           NONLOCAL ENERGY      =      -0.4610946733    0.02002124
           HARTREE  ENERGY      =       1.0704055657   -0.09300010
           EXCHANGE CORRELATION =      -4.8301562510    0.03478794
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8758895392   -0.00485004
           TOTAL ENERGY         =     -15.8758895392   -0.00485004
  time for potential mixing  2.77537989616394043
 140  SCFLOOP # H*Psi  AFTER ITERATION 3
 5.20441031455993652  SCFLOOP TIME  BEFORE ITERATION 4

  MAX AND MIN OF POTENTIAL     5.2705   -1.6061
  MAX AND MIN COMPLEX COMPONENT     0.19E-15 -0.20E-15

 after   3 iter., residual error = 0.102096E-04
 after   3 iter., residual error = 0.422120E-05
 after   3 iter., residual error = 0.228869E-05
 after   3 iter., residual error = 0.627554E-05
 after   3 iter., residual error = 0.246699E-05
 after   3 iter., residual error = 0.142905E-05
 after   3 iter., residual error = 0.274590E-05
 after   3 iter., residual error = 0.141358E-05
 after   3 iter., residual error = 0.255642E-05
 after   3 iter., residual error = 0.889443E-06

 The Fermi level (includes vxc(0)) is    0.03789008 Ry

 vxc0(1)=   -0.68051281 Ry
 k-point:  1
    -0.837    -0.077     0.020     0.020
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.303    -0.133    -0.016
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.668    -0.465    -0.130    -0.076
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.796    -0.197    -0.058    -0.051
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.717    -0.323    -0.161    -0.125
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.589    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.684    -0.393    -0.210    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.603    -0.464    -0.220    -0.161
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.404    -0.039    -0.039
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.630    -0.453    -0.262    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7268    0.9570
  MAX AND MIN COMPLEX COMPONENT     0.28E-14 -0.32E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:      1724
 LARGEST POTENTIAL DIFFERENCE: 0.367397E-03
 WITH KINETIC ENERGY:    3.066629



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

           BAND ENERGY          =       2.7482102054    0.01340684
           HXC  CORRECTION      =       1.2822948281    0.00830512
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1636203909   -0.01018283
           IONIC    ENERGY      =      -4.2370611414    0.01483375
           NONLOCAL ENERGY      =      -0.4606438722    0.00045080
           HARTREE  ENERGY      =       1.0619719807   -0.00843358
           EXCHANGE CORRELATION =      -4.8268751181    0.00328113
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759402709   -0.00005073
           TOTAL ENERGY         =     -15.8759402709   -0.00005073
  time for potential mixing  3.39082574844360352
 180  SCFLOOP # H*Psi  AFTER ITERATION 4
 5.81985569000244141  SCFLOOP TIME  BEFORE ITERATION 5

  MAX AND MIN OF POTENTIAL     5.2648   -1.6105
  MAX AND MIN COMPLEX COMPONENT     0.32E-15 -0.37E-15

 after   3 iter., residual error = 0.712633E-06
 after   3 iter., residual error = 0.194919E-06
 after   3 iter., residual error = 0.180372E-06
 after   3 iter., residual error = 0.744192E-06
 after   3 iter., residual error = 0.256463E-06
 after   3 iter., residual error = 0.123433E-06
 after   3 iter., residual error = 0.143012E-06
 after   3 iter., residual error = 0.179502E-06
 after   3 iter., residual error = 0.261320E-06
 after   3 iter., residual error = 0.923095E-07

 The Fermi level (includes vxc(0)) is    0.03680204 Ry

 vxc0(1)=   -0.68086003 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.405    -0.040    -0.040
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7898    0.9588
  MAX AND MIN COMPLEX COMPONENT     0.26E-14 -0.30E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       380
 LARGEST POTENTIAL DIFFERENCE: 0.456260E-04
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7452324529   -0.00297775
           HXC  CORRECTION      =       1.2812347933   -0.00106003
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1674868518    0.00386646
           IONIC    ENERGY      =      -4.2417265289   -0.00466539
           NONLOCAL ENERGY      =      -0.4617626634   -0.00111879
           HARTREE  ENERGY      =       1.0648964488    0.00292447
           EXCHANGE CORRELATION =      -4.8278952540   -0.00102014
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759536564   -0.00001339
           TOTAL ENERGY         =     -15.8759536564   -0.00001339
  time for potential mixing  4.00677216053009033
 220  SCFLOOP # H*Psi  AFTER ITERATION 5
 6.43580222129821777  SCFLOOP TIME  BEFORE ITERATION 6

  MAX AND MIN OF POTENTIAL     5.2643   -1.6106
  MAX AND MIN COMPLEX COMPONENT     0.21E-15 -0.21E-15

 after   4 iter., residual error = 0.314848E-07
 after   3 iter., residual error = 0.803566E-08
 after   3 iter., residual error = 0.677186E-08
 after   4 iter., residual error = 0.212016E-07
 after   3 iter., residual error = 0.109680E-07
 after   3 iter., residual error = 0.348789E-08
 after   3 iter., residual error = 0.484214E-08
 after   3 iter., residual error = 0.438314E-08
 after   3 iter., residual error = 0.122762E-07
 after   3 iter., residual error = 0.192096E-08

 The Fermi level (includes vxc(0)) is    0.03678276 Ry

 vxc0(1)=   -0.68078487 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.405    -0.040    -0.040
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7890    0.9588
  MAX AND MIN COMPLEX COMPONENT     0.27E-14 -0.31E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       314
 LARGEST POTENTIAL DIFFERENCE: 0.718403E-05
 WITH KINETIC ENERGY:    7.283243



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

           BAND ENERGY          =       2.7446447330   -0.00058772
           HXC  CORRECTION      =       1.2806955246   -0.00053927
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1675370764    0.00005022
           IONIC    ENERGY      =      -4.2418681516   -0.00014162
           NONLOCAL ENERGY      =      -0.4617197165    0.00004295
           HARTREE  ENERGY      =       1.0649734053    0.00007696
           EXCHANGE CORRELATION =      -4.8279240338   -0.00002878
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759539308   -0.00000027
           TOTAL ENERGY         =     -15.8759539308   -0.00000027
  time for potential mixing  4.64740872383117676
 262  SCFLOOP # H*Psi  AFTER ITERATION 6
 7.07643985748291016  SCFLOOP TIME  BEFORE ITERATION 7

  MAX AND MIN OF POTENTIAL     5.2629   -1.6109
  MAX AND MIN COMPLEX COMPONENT     0.28E-15 -0.33E-15

 after   3 iter., residual error = 0.668064E-08
 after   3 iter., residual error = 0.607502E-08
 after   3 iter., residual error = 0.338796E-08
 after   3 iter., residual error = 0.397990E-08
 after   3 iter., residual error = 0.378405E-08
 after   3 iter., residual error = 0.291138E-08
 after   3 iter., residual error = 0.421044E-08
 after   3 iter., residual error = 0.261251E-08
 after   3 iter., residual error = 0.279887E-08
 after   3 iter., residual error = 0.364480E-08

 The Fermi level (includes vxc(0)) is    0.03660551 Ry

 vxc0(1)=   -0.68078124 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.759    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.474    -0.269    -0.185
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.725    -0.405    -0.041    -0.041
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7966    0.9581
  MAX AND MIN COMPLEX COMPONENT     0.27E-14 -0.27E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:       456
 LARGEST POTENTIAL DIFFERENCE: 0.936222E-04
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7435952268   -0.00104951
           HXC  CORRECTION      =       1.2800766446   -0.00061888
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1684291413    0.00089206
           IONIC    ENERGY      =      -4.2430559133   -0.00118776
           NONLOCAL ENERGY      =      -0.4618546458   -0.00013493
           HARTREE  ENERGY      =       1.0656601873    0.00068678
           EXCHANGE CORRELATION =      -4.8281799345   -0.00025590
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759536756    0.00000026
           TOTAL ENERGY         =     -15.8759536756    0.00000026
  time for potential mixing  5.26608765125274658
 302  SCFLOOP # H*Psi  AFTER ITERATION 7
 7.69511830806732178  SCFLOOP TIME  BEFORE ITERATION 8

  MAX AND MIN OF POTENTIAL     5.2639   -1.6104
  MAX AND MIN COMPLEX COMPONENT     0.20E-15 -0.29E-15

 after   3 iter., residual error = 0.319451E-08
 after   3 iter., residual error = 0.508690E-08
 after   3 iter., residual error = 0.372351E-08
 after   3 iter., residual error = 0.563613E-08
 after   3 iter., residual error = 0.405619E-08
 after   3 iter., residual error = 0.353448E-08
 after   3 iter., residual error = 0.446521E-08
 after   3 iter., residual error = 0.317805E-08
 after   3 iter., residual error = 0.395108E-08
 after   3 iter., residual error = 0.337964E-08

 The Fermi level (includes vxc(0)) is    0.03682091 Ry

 vxc0(1)=   -0.68075487 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.405    -0.040    -0.040
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7877    0.9590
  MAX AND MIN COMPLEX COMPONENT     0.26E-14 -0.30E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         8
 LARGEST POTENTIAL DIFFERENCE: 0.560866E-05
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7446676210    0.00107239
           HXC  CORRECTION      =       1.2806894400    0.00061280
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1674770942   -0.00095205
           IONIC    ENERGY      =      -4.2418113474    0.00124457
           NONLOCAL ENERGY      =      -0.4616875657    0.00016708
           HARTREE  ENERGY      =       1.0649289184   -0.00073127
           EXCHANGE CORRELATION =      -4.8279085284    0.00027141
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759539396   -0.00000026
           TOTAL ENERGY         =     -15.8759539396   -0.00000026
  time for potential mixing  5.88249635696411133
 342  SCFLOOP # H*Psi  AFTER ITERATION 8
 8.31152749061584473  SCFLOOP TIME  BEFORE ITERATION 9

  MAX AND MIN OF POTENTIAL     5.2640   -1.6104
  MAX AND MIN COMPLEX COMPONENT     0.21E-15 -0.27E-15

 after   4 iter., residual error = 0.140402E-09
 after   3 iter., residual error = 0.113813E-09
 after   3 iter., residual error = 0.996349E-10
 after   3 iter., residual error = 0.274108E-09
 after   3 iter., residual error = 0.976634E-10
 after   3 iter., residual error = 0.345552E-10
 after   3 iter., residual error = 0.868690E-10
 after   3 iter., residual error = 0.354742E-10
 after   3 iter., residual error = 0.105543E-09
 after   3 iter., residual error = 0.341197E-10

 The Fermi level (includes vxc(0)) is    0.03679165 Ry

 vxc0(1)=   -0.68078272 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.405    -0.040    -0.040
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7874    0.9590
  MAX AND MIN COMPLEX COMPONENT     0.28E-14 -0.30E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:        28
 LARGEST POTENTIAL DIFFERENCE: 0.485893E-05
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7446557151   -0.00001191
           HXC  CORRECTION      =       1.2806746080   -0.00001483
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1674772066    0.00000011
           IONIC    ENERGY      =      -4.2418018907    0.00000946
           NONLOCAL ENERGY      =      -0.4616942087   -0.00000664
           HARTREE  ENERGY      =       1.0649229906   -0.00000593
           EXCHANGE CORRELATION =      -4.8279055289    0.00000300
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759539418    0.00000000
           TOTAL ENERGY         =     -15.8759539418    0.00000000
  time for potential mixing  6.51204693317413330
 383  SCFLOOP # H*Psi  AFTER ITERATION 9
 8.94108116626739502  SCFLOOP TIME  BEFORE ITERATION 10

  MAX AND MIN OF POTENTIAL     5.2639   -1.6105
  MAX AND MIN COMPLEX COMPONENT     0.21E-15 -0.26E-15

 after   3 iter., residual error = 0.278309E-10
 after   3 iter., residual error = 0.147149E-10
 after   3 iter., residual error = 0.139184E-10
 after   3 iter., residual error = 0.315262E-10
 after   3 iter., residual error = 0.126765E-10
 after   3 iter., residual error = 0.629923E-11
 after   3 iter., residual error = 0.111170E-10
 after   3 iter., residual error = 0.686253E-11
 after   3 iter., residual error = 0.179384E-10
 after   3 iter., residual error = 0.114273E-10

 The Fermi level (includes vxc(0)) is    0.03678117 Ry

 vxc0(1)=   -0.68078294 Ry
 k-point:  1
    -0.838    -0.078     0.019     0.019
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  2
    -0.758    -0.304    -0.134    -0.017
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  3
    -0.669    -0.466    -0.130    -0.077
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  4
    -0.797    -0.198    -0.059    -0.052
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  5
    -0.718    -0.324    -0.162    -0.126
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  6
    -0.590    -0.473    -0.269    -0.184
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  7
    -0.685    -0.394    -0.211    -0.105
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  8
    -0.604    -0.465    -0.221    -0.162
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point:  9
    -0.724    -0.405    -0.040    -0.040
    (1.000)   (1.000)   (1.000)   (1.000)   (
 k-point: 10
    -0.631    -0.454    -0.263    -0.101
    (1.000)   (1.000)   (1.000)   (1.000)   (

  MAX AND MIN OF CHARGE DENSITY    22.7879    0.9590
  MAX AND MIN COMPLEX COMPONENT     0.29E-14 -0.37E-14

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE: 0.148995E-06
 WITH KINETIC ENERGY:    1.149986



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

           BAND ENERGY          =       2.7445994457   -0.00005627
           HXC  CORRECTION      =       1.2806408540   -0.00003375
           -------------------------------------------------------
           KINETIC  ENERGY      =       6.1675233341    0.00004613
           IONIC    ENERGY      =      -4.2418619777   -0.00006009
           NONLOCAL ENERGY      =      -0.4617027646   -0.00000856
           HARTREE  ENERGY      =       1.0649586092    0.00003562
           EXCHANGE CORRELATION =      -4.8279186328   -0.00001310
           -------------------------------------------------------
           ALPHA TERM           =       3.4088633628    0.00000000
           EWALD TERM           =     -16.9858158735    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =     -15.8759539426    0.00000000
           TOTAL ENERGY         =     -15.8759539426    0.00000000
  time for potential mixing  7.21447944641113281
 423  SCFLOOP # H*Psi  AFTER ITERATION 10
 9.73661279678344727  SCFLOOP TIME  AFTER ITERATION 10


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


 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1     -1.269  -1.269  -1.269    0.0000000000  0.0000000000  0.0000000000
  2      1.269   1.269   1.269    0.0000000000  0.0000000000  0.0000000000


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
       0.00251181  0.00251181  0.00251181  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
          0.14142     0.14142     0.14142     0.00000     0.00000     0.00000

  TOTAL COMPUTING TIME FOR JOB:       9.04

  TOTAL ELAPSED COMPUTING TIME:       9.83