0.160109183971836712E-02 -0.354232851086120184E-02 0.155411023503479202E-02 drift
 220  SCFLOOP # H*Psi  AFTER ITERATION 5
  paratec release 5.1.11b1          Date: 2002/07/23 18:02:58 $      maintained by David Raczkowski dbraczkowski@lbl.gov  (510) 495-2990     


 ------------ Iteration number:   0 ------------

 number of symmetry operations: 48
 total energy (not enthalpy) =   -15.8759536564

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12500000000000 -0.12500000000000 -0.12500000000000
coord       0.12500000000000  0.12500000000000  0.12500000000000

 number of processors used:    1

 grid of k-points:    4   4   4

 k-grid shift:    0.5000   0.5000   0.5000

 number of irreducible k-points:  10
 energy cutoff [Ry]:      25.00000
 gaussian smearing [eV]:   0.05000

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.125-0.125-0.125    0.000000000000  0.000000000000  0.000000000000
    2    0.125 0.125 0.125    0.000000000000  0.000000000000  0.000000000000


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
          0.00239     0.00239     0.00239     0.00000     0.00000     0.00000

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
          0.13457     0.13457     0.13457     0.00000     0.00000     0.00000

 total time:               6.20184s   =   0.00172h
 0.950517426391685855E-03 =  Mass of heat bath in Ryd
 0.295302598067012141E-18 -0.159054850121152938E-18 0.743247109475649882E-18 drift
 499.999999999999943 TEMP
TOT_E=   -15.871201  KIN_ION=    0.004753  POT_E=   -15.875954  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 0.000000000000000000E+00  beta  alpha
 241  SCFLOOP # H*Psi  AFTER ITERATION 6


 ------------ Iteration number:   1 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8751234054

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12719830236891 -0.12605023853962 -0.12624954776906
coord       0.12719830236891  0.12605023853962  0.12624954776906

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.127-0.126-0.126    0.011933768360 -0.006218737232  0.015665096453
    2    0.127 0.126 0.126   -0.011933768360  0.006218737232 -0.015665096453


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12036     0.10138     0.02730    -0.03450    -0.01650    -0.04415

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.77634     5.70787     1.53692    -1.94240    -0.92896    -2.48579

 total time:               5.31044s   =   0.00148h
 0.477309470367159660E-18 -0.180560196517056540E-17 -0.402201580320399457E-18 drift
 471.272506464906542 TEMP
TOT_E=   -15.870644  KIN_ION=    0.004480  POT_E=   -15.875123  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 240  SCFLOOP # H*Psi  AFTER ITERATION 6


 ------------ Iteration number:   2 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8743415071

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12954389545369 -0.12713729817145 -0.12699849391881
coord       0.12954389545369  0.12713729817145  0.12699849391881

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.130-0.127-0.127    0.021129619153  0.002917094403  0.018188820330
    2    0.130 0.127 0.127   -0.021129619153 -0.002917094403 -0.018188820330


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12170     0.10637     0.02627    -0.03612    -0.03185    -0.05846

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.85201     5.98872     1.47897    -2.03383    -1.79321    -3.29115

 total time:               5.30710s   =   0.00147h
 -0.119271657498701362E-18 -0.145068524476492855E-17 0.832654757275138684E-18 drift
 442.656097816756869 TEMP
TOT_E=   -15.870643  KIN_ION=    0.004208  POT_E=   -15.874342  KIN_EXT=    0.000062  POT_EXT   -0.000571
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:   3 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8730389260

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13209716765737 -0.12836373654060 -0.12726990914068
coord       0.13209716765737  0.12836373654060  0.12726990914068

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.132-0.128-0.127    0.029347302359  0.012214839886  0.019439045470
    2    0.132 0.128 0.127   -0.029347302359 -0.012214839886 -0.019439045470


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12282     0.11156     0.02638    -0.03696    -0.04633    -0.07239

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.91480     6.28092     1.48532    -2.08096    -2.60868    -4.07534

 total time:               4.12797s   =   0.00115h
 -0.251981973247858988E-17 -0.161184317914899363E-17 0.679318127979225393E-18 drift
 469.453724375336037 TEMP
TOT_E=   -15.870638  KIN_ION=    0.004462  POT_E=   -15.873039  KIN_EXT=    0.000266  POT_EXT   -0.002327
 -1.17826066618677938 2.23521562808947305  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:   4 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8711093460

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13500334867878 -0.12990038679944 -0.12700016495949
coord       0.13500334867878  0.12990038679944  0.12700016495949

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.130-0.127    0.036534574159  0.023251811085  0.018827453579
    2    0.135 0.130 0.127   -0.036534574159 -0.023251811085 -0.018827453579


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12342     0.11713     0.02801    -0.03561    -0.05953    -0.08858

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.94887     6.59424     1.57705    -2.00481    -3.35160    -4.98721

 total time:               3.48212s   =   0.00097h
 -0.193671004582873793E-17 -0.100954631454354583E-17 0.650848660122583106E-18 drift
 508.347639427541253 TEMP
TOT_E=   -15.870646  KIN_ION=    0.004832  POT_E=   -15.871109  KIN_EXT=    0.000220  POT_EXT   -0.004589
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:   5 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8686820568

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13796849388249 -0.13173720625796 -0.12612541066856
coord       0.13796849388249  0.13173720625796  0.12612541066856

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.138-0.132-0.126    0.041924989157  0.034848854112  0.017299724836
    2    0.138 0.132 0.126   -0.041924989157 -0.034848854112 -0.017299724836


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12309     0.12232     0.03093    -0.03411    -0.07032    -0.10502

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.92986     6.88674     1.74115    -1.92023    -3.95916    -5.91252

 total time:               2.32676s   =   0.00065h
 -0.105805503252440443E-17 -0.383018347057929484E-17 0.754115330733018980E-18 drift
 472.830557409101289 TEMP
TOT_E=   -15.870638  KIN_ION=    0.004494  POT_E=   -15.868682  KIN_EXT=    0.000174  POT_EXT   -0.006624
 -1.22083883141403038 2.10524238133079367  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:   6 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8661074968

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14061932897439 -0.13381752973556 -0.12465325479964
coord       0.14061932897439  0.13381752973556  0.12465325479964

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.141-0.134-0.125    0.044229604780  0.046804089814  0.014368778047
    2    0.141 0.134 0.125   -0.044229604780 -0.046804089814 -0.014368778047


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12122     0.12620     0.03497    -0.03019    -0.07558    -0.12160

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.82452     7.10536     1.96868    -1.69978    -4.25514    -6.84616

 total time:               3.52047s   =   0.00098h
 -0.184974303845393046E-17 -0.439846646365388352E-17 0.143066737084532207E-17 drift
 439.104857832921539 TEMP
TOT_E=   -15.870647  KIN_ION=    0.004174  POT_E=   -15.866107  KIN_EXT=    0.000510  POT_EXT   -0.009223
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 160  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:   7 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8633139153

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14300485810600 -0.13646298076333 -0.12235562848823
coord       0.14300485810600  0.13646298076333  0.12235562848823

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.143-0.136-0.122    0.043124445875  0.059295600028  0.012361545679
    2    0.143 0.136 0.122   -0.043124445875 -0.059295600028 -0.012361545679


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11724     0.12895     0.03960    -0.02873    -0.07567    -0.13800

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.60095     7.25986     2.22965    -1.61779    -4.26041    -7.76940

 total time:               4.07707s   =   0.00113h
 -0.219384652491697852E-17 -0.455570599335930930E-17 0.224833716075349041E-17 drift
 503.632250434768594 TEMP
TOT_E=   -15.870651  KIN_ION=    0.004787  POT_E=   -15.863314  KIN_EXT=    0.000817  POT_EXT   -0.012941
 -1.47838798472449939 2.49542810429876827  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:   8 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8601371556

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14501869493456 -0.14004758671676 -0.11884506748950
coord       0.14501869493456  0.14004758671676  0.11884506748950

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.145-0.140-0.119    0.036713326138  0.073507635923  0.011690792435
    2    0.145 0.140 0.119   -0.036713326138 -0.073507635923 -0.011690792435


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10994     0.13018     0.04511    -0.02881    -0.06702    -0.15623

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.18956     7.32924     2.53952    -1.62193    -3.77347    -8.79591

 total time:               3.48213s   =   0.00097h
 -0.437991186298935648E-17 -0.594787513525633862E-17 0.219926960454424924E-17 drift
 551.472325747657464 TEMP
TOT_E=   -15.870701  KIN_ION=    0.005242  POT_E=   -15.860137  KIN_EXT=    0.000175  POT_EXT   -0.015980
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:   9 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8575653122

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14586315815628 -0.14364061229295 -0.11495768061904
coord       0.14586315815628  0.14364061229295  0.11495768061904

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.146-0.144-0.115    0.025375920513  0.084909438200  0.014084245112
    2    0.146 0.144 0.115   -0.025375920513 -0.084909438200 -0.014084245112


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10169     0.12988     0.04967    -0.03238    -0.05004    -0.17011

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.72502     7.31243     2.79648    -1.82295    -2.81707    -9.57717

 total time:               2.25751s   =   0.00063h
 -0.525268269909372200E-17 -0.721505441332028816E-17 0.218968172771948312E-17 drift
 467.311627920839840 TEMP
TOT_E=   -15.870682  KIN_ION=    0.004442  POT_E=   -15.857565  KIN_EXT=    0.000096  POT_EXT   -0.017655
 -1.10888976186833799 1.96044519876960011  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  10 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8563244855

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14530502319451 -0.14663795211946 -0.11116749404070
coord       0.14530502319451  0.14663795211946  0.11116749404070

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.145-0.147-0.111    0.011493204519  0.092349722329  0.019946648896
    2    0.145 0.147 0.111   -0.011493204519 -0.092349722329 -0.019946648896


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09426     0.12790     0.05236    -0.04102    -0.02875    -0.17805

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.30693     7.20062     2.94772    -2.30969    -1.61856   -10.02452

 total time:               3.49270s   =   0.00097h
 -0.549604194548969082E-17 -0.867351832658739304E-17 0.309864328084652666E-17 drift
 516.823900097020100 TEMP
TOT_E=   -15.870673  KIN_ION=    0.004913  POT_E=   -15.856324  KIN_EXT=    0.000246  POT_EXT   -0.019507
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:  11 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8568702533

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14318365444657 -0.14875659724219 -0.10736893619573
coord       0.14318365444657  0.14875659724219  0.10736893619573

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.143-0.149-0.107   -0.006483043092  0.093788708644  0.027066745862
    2    0.143 0.149 0.107    0.006483043092 -0.093788708644 -0.027066745862


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09205     0.12503     0.05209    -0.05057     0.00017    -0.17647

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.18254     7.03936     2.93294    -2.84721     0.00949    -9.93562

 total time:               4.08991s   =   0.00114h
 -0.595303581771723884E-17 -0.102296188058760590E-16 0.248283534556844960E-17 drift
 615.327989815673618 TEMP
TOT_E=   -15.870759  KIN_ION=    0.005849  POT_E=   -15.856870  KIN_EXT=    0.000118  POT_EXT   -0.019856
 -1.01616998831412397 1.55292403936133439  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  12 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8592548955

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.14056491480759 -0.14880958646731 -0.10515428958718
coord       0.14056491480759  0.14880958646731  0.10515428958718

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.141-0.149-0.105   -0.018831920678  0.088402510583  0.030252531162
    2    0.141 0.149 0.105    0.018831920678 -0.088402510583 -0.030252531162


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09592     0.12197     0.04947    -0.05555     0.02097    -0.16574

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.40053     6.86692     2.78522    -3.12744     1.18060    -9.33150

 total time:               3.48220s   =   0.00097h
 -0.320948923363102952E-17 -0.740720459342965832E-17 0.301109549485697663E-17 drift
 498.147172269259670 TEMP
TOT_E=   -15.870646  KIN_ION=    0.004735  POT_E=   -15.859255  KIN_EXT=    0.000837  POT_EXT   -0.016963
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  13 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8625279755

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13841820644459 -0.14717679059415 -0.10467505688490
coord       0.13841820644459  0.14717679059415  0.10467505688490

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.138-0.147-0.105   -0.023353346218  0.079160666221  0.028396911132
    2    0.138 0.147 0.105    0.023353346218 -0.079160666221 -0.028396911132


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10260     0.11825     0.04485    -0.05476     0.02953    -0.15087

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.77649     6.65736     2.52503    -3.08306     1.66269    -8.49389

 total time:               2.26614s   =   0.00063h
 -0.262160592097936761E-17 -0.430270045222647340E-17 0.132560363574019337E-17 drift
 471.958829511987290 TEMP
TOT_E=   -15.870647  KIN_ION=    0.004486  POT_E=   -15.862528  KIN_EXT=    0.000550  POT_EXT   -0.013156
 -0.647311915087335765 1.66144109528286887  beta  alpha
 163  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:  14 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8662121596

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13658033073845 -0.14439739644861 -0.10527188882813
coord       0.13658033073845  0.14439739644861  0.10527188882813

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.137-0.144-0.105   -0.023935759047  0.066728749340  0.022679746190
    2    0.137 0.144 0.105    0.023935759047 -0.066728749340 -0.022679746190


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10963     0.11441     0.04004    -0.04788     0.03206    -0.13280

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.17250     6.44115     2.25401    -2.69545     1.80480    -7.47683

 total time:               4.11710s   =   0.00114h
 -0.263120512714010906E-17 -0.332771080945367325E-17 0.137083753387195282E-17 drift
 503.112023111081385 TEMP
TOT_E=   -15.870660  KIN_ION=    0.004782  POT_E=   -15.866212  KIN_EXT=    0.000537  POT_EXT   -0.009767
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  15 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8695464546

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13504283326494 -0.14102947041005 -0.10654393438860
coord       0.13504283326494  0.14102947041005  0.10654393438860

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.141-0.107   -0.021681668498  0.053508926492  0.015583671459
    2    0.135 0.141 0.107    0.021681668498 -0.053508926492 -0.015583671459


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11551     0.11004     0.03547    -0.03963     0.02988    -0.11476

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.50313     6.19554     1.99695    -2.23131     1.68215    -6.46103

 total time:               2.27301s   =   0.00063h
 -0.973701553764071690E-18 -0.883429844136838894E-18 0.176699951510926956E-17 drift
 473.621449616193445 TEMP
TOT_E=   -15.870653  KIN_ION=    0.004502  POT_E=   -15.869546  KIN_EXT=    0.000638  POT_EXT   -0.006247
 -0.609006757287229306 1.51978236225317742  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  16 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8720571122

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13380161867125 -0.13762581393310 -0.10814363384466
coord       0.13380161867125  0.13762581393310  0.10814363384466

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.134-0.138-0.108   -0.019298924284  0.040587678321  0.008448914251
    2    0.134 0.138 0.108    0.019298924284 -0.040587678321 -0.008448914251


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11919     0.10642     0.03235    -0.03051     0.02721    -0.09735

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.71040     5.99142     1.82118    -1.71746     1.53168    -5.48091

 total time:               3.46939s   =   0.00096h
 -0.643674111972635753E-18 -0.209986857390263572E-17 0.164875990483049220E-17 drift
 439.928990173938757 TEMP
TOT_E=   -15.870654  KIN_ION=    0.004182  POT_E=   -15.872057  KIN_EXT=    0.000324  POT_EXT   -0.003102
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  17 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8738761876

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13269363701712 -0.13415646400586 -0.11002560991929
coord       0.13269363701712  0.13415646400586  0.11002560991929

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.133-0.134-0.110   -0.015492577437  0.028276757311  0.002038921232
    2    0.133 0.134 0.110    0.015492577437 -0.028276757311 -0.002038921232


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12129     0.10274     0.03040    -0.02268     0.02150    -0.08164

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.82896     5.78432     1.71133    -1.27701     1.21024    -4.59661

 total time:               2.25258s   =   0.00063h
 -0.229372691721472322E-17 -0.393881969309674751E-17 -0.192859632572395688E-18 drift
 456.371719393557441 TEMP
TOT_E=   -15.870650  KIN_ION=    0.004338  POT_E=   -15.873876  KIN_EXT=    0.000071  POT_EXT   -0.001183
 -0.749405524012941804 1.80765026541999752  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  18 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8750771981

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13157011632125 -0.13046929853115 -0.11226053528231
coord       0.13157011632125  0.13046929853115  0.11226053528231

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.132-0.130-0.112   -0.012721744884  0.015150625328 -0.004336708405
    2    0.132 0.130 0.112    0.012721744884 -0.015150625328  0.004336708405


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12200     0.09950     0.02978    -0.01394     0.01820    -0.06496

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.86893     5.60215     1.67648    -0.78502     1.02491    -3.65752

 total time:               3.54192s   =   0.00098h
 -0.204491855532181228E-17 -0.402932269583047998E-17 -0.133112935369507941E-18 drift
 483.697958426491596 TEMP
TOT_E=   -15.870650  KIN_ION=    0.004598  POT_E=   -15.875077  KIN_EXT=    0.000027  POT_EXT   -0.000197
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  19 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8755754025

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.13043545755403 -0.12672660492630 -0.11478465920198
coord       0.13043545755403  0.12672660492630  0.11478465920198

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.130-0.127-0.115   -0.008967212050  0.002316544084 -0.009549472929
    2    0.130 0.127 0.115    0.008967212050 -0.002316544084  0.009549472929


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12117     0.09628     0.03057    -0.00691     0.01246    -0.04908

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.82178     5.42082     1.72135    -0.38917     0.70153    -2.76344

 total time:               3.46878s   =   0.00096h
 -0.237297792371692009E-17 -0.183913183846325173E-17 -0.139147574917607524E-18 drift
 469.575127589382930 TEMP
TOT_E=   -15.870645  KIN_ION=    0.004463  POT_E=   -15.875575  KIN_EXT=    0.000014  POT_EXT    0.000452
 -1.08907313761932878 2.02655951891029140  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  20 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8754104519

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12932280690084 -0.12316912239941 -0.11746678188184
coord       0.12932280690084  0.12316912239941  0.11746678188184

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.129-0.123-0.117   -0.005678149038 -0.009818562162 -0.013441034110
    2    0.129 0.123 0.117    0.005678149038  0.009818562162  0.013441034110


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11908     0.09350     0.03261    -0.00112     0.00775    -0.03415

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.70438     5.26408     1.83602    -0.06306     0.43611    -1.92282

 total time:               3.47351s   =   0.00096h
 -0.265699448591564137E-17 -0.198613049831722555E-17 0.117167587161240904E-18 drift
 448.928385747701782 TEMP
TOT_E=   -15.870643  KIN_ION=    0.004267  POT_E=   -15.875410  KIN_EXT=    0.000011  POT_EXT    0.000489
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  21 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8746697961

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12818429131180 -0.11969608505759 -0.12042769749108
coord       0.12818429131180  0.11969608505759  0.12042769749108

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.128-0.120-0.120   -0.001512424326 -0.021389363192 -0.015810610899
    2    0.128 0.120 0.120    0.001512424326  0.021389363192  0.015810610899


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11601     0.09083     0.03578     0.00298     0.00121    -0.02004

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.53124     5.11355     2.01465     0.16772     0.06811    -1.12837

 total time:               2.24306s   =   0.00062h
 -0.218631289817647161E-17 -0.264161315223580429E-17 -0.275311219023093427E-19 drift
 467.958856275770245 TEMP
TOT_E=   -15.870639  KIN_ION=    0.004448  POT_E=   -15.874670  KIN_EXT=    0.000117  POT_EXT   -0.000535
 -1.21221751949759216 2.25669527475567255  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  22 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8733237314

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12695491084623 -0.11617269458213 -0.12385691129529
coord       0.12695491084623  0.11617269458213  0.12385691129529

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.127-0.116-0.124    0.002899553630 -0.033118555136 -0.016392531181
    2    0.127 0.116 0.124   -0.002899553630  0.033118555136  0.016392531181


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11178     0.08850     0.04034     0.00502    -0.00494    -0.00592

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.29350     4.98252     2.27115     0.28253    -0.27816    -0.33330

 total time:               3.48370s   =   0.00097h
 -0.217334898346227894E-17 -0.391996559256440844E-17 -0.140507444626594910E-19 drift
 495.591756820903242 TEMP
TOT_E=   -15.870641  KIN_ION=    0.004711  POT_E=   -15.873324  KIN_EXT=    0.000134  POT_EXT   -0.002163
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  23 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8714332033

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12571115985723 -0.11281575168439 -0.12763385225228
coord       0.12571115985723  0.11281575168439  0.12763385225228

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.126-0.113-0.128    0.009204371642 -0.044011099496 -0.014870572314
    2    0.126 0.113 0.128   -0.009204371642  0.044011099496  0.014870572314


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10699     0.08647     0.04590     0.00505    -0.01447     0.00709

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.02368     4.86828     2.58393     0.28430    -0.81459     0.39934

 total time:               2.31170s   =   0.00064h
 -0.354995115543750523E-17 -0.370741763201373388E-17 0.817176407583263988E-19 drift
 473.825587516331893 TEMP
TOT_E=   -15.870638  KIN_ION=    0.004504  POT_E=   -15.871433  KIN_EXT=    0.000132  POT_EXT   -0.003841
 -1.16111456040063765 2.08225026364165267  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


 ------------ Iteration number:  24 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8692013438

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12455106776614 -0.10991634109820 -0.13151699928938
coord       0.12455106776614  0.10991634109820  0.13151699928938

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.125-0.110-0.132    0.015971498403 -0.053680544547 -0.010763330828
    2    0.125 0.110 0.132   -0.015971498403  0.053680544547  0.010763330828


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.10214     0.08549     0.05195     0.00139    -0.02365     0.01837

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.75062     4.81291     2.92486     0.07814    -1.33143     1.03436

 total time:               3.46272s   =   0.00096h
 -0.519888659609414031E-17 -0.426355446858231026E-17 0.491156269876874545E-19 drift
 447.639244773199039 TEMP
TOT_E=   -15.870644  KIN_ION=    0.004255  POT_E=   -15.869201  KIN_EXT=    0.000362  POT_EXT   -0.006059
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  25 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8665728692

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12346293191176 -0.10742316832443 -0.13570156532248
coord       0.12346293191176  0.10742316832443  0.13570156532248

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.123-0.107-0.136    0.025667098875 -0.061857918082 -0.004178229712
    2    0.123 0.107 0.136   -0.025667098875  0.061857918082  0.004178229712


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09763     0.08577     0.05839    -0.00425    -0.03777     0.02736

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.49657     4.82868     3.28712    -0.23905    -2.12652     1.54015

 total time:               2.24698s   =   0.00062h
 -0.721439325244718032E-17 -0.689016104765229883E-17 -0.697237494269137134E-19 drift
 480.698993463108536 TEMP
TOT_E=   -15.870647  KIN_ION=    0.004569  POT_E=   -15.866573  KIN_EXT=    0.000648  POT_EXT   -0.009291
 -1.31660094832734398 2.33912640682400719  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:  26 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8633371735

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12243734119881 -0.10541066009354 -0.14037641614497
coord       0.12243734119881  0.10541066009354  0.14037641614497

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.122-0.105-0.140    0.037962247460 -0.069746384320  0.006540755184
    2    0.122 0.105 0.140   -0.037962247460  0.069746384320 -0.006540755184


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09346     0.08861     0.06538    -0.01576    -0.05475     0.03550

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.26192     4.98907     3.68115    -0.88723    -3.08248     1.99888

 total time:               4.08278s   =   0.00113h
 -0.105160813479771401E-16 -0.106159892093334444E-16 -0.679121622972473807E-19 drift
 512.609563312019759 TEMP
TOT_E=   -15.870673  KIN_ION=    0.004872  POT_E=   -15.863337  KIN_EXT=    0.000419  POT_EXT   -0.012627
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


 ------------ Iteration number:  27 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8599548182

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12170391692852 -0.10442706971364 -0.14478016851011
coord       0.12170391692852  0.10442706971364  0.14478016851011

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.122-0.104-0.145    0.051717490735 -0.074992360954  0.019114453763
    2    0.122 0.104 0.145   -0.051717490735  0.074992360954 -0.019114453763


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09063     0.09451     0.07126    -0.02895    -0.07398     0.03938

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.10275     5.32112     4.01179    -1.63005    -4.16496     2.21723

 total time:               2.24264s   =   0.00062h
 -0.140245323895924682E-16 -0.137791228331393668E-16 0.468275024876309196E-18 drift
 467.723699503196940 TEMP
TOT_E=   -15.870658  KIN_ION=    0.004446  POT_E=   -15.859955  KIN_EXT=    0.000378  POT_EXT   -0.015527
 -1.34317533227449348 2.19975658252108008  beta  alpha
 164  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:  28 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8572774005

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12145140401510 -0.10497082321738 -0.14818637693719
coord       0.12145140401510  0.10497082321738  0.14818637693719

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.121-0.105-0.148    0.064976492696 -0.077334206666  0.032229104753
    2    0.121 0.105 0.148   -0.064976492696  0.077334206666 -0.032229104753


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09063     0.10357     0.07387    -0.04435    -0.09308     0.03948

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.10240     5.83092     4.15871    -2.49713    -5.24074     2.22278

 total time:               4.11595s   =   0.00114h
 -0.186722090422885915E-16 -0.196025049145696236E-16 0.181889794850912695E-18 drift
 502.820413781912464 TEMP
TOT_E=   -15.870629  KIN_ION=    0.004779  POT_E=   -15.857277  KIN_EXT=    0.000622  POT_EXT   -0.018753
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


 ------------ Iteration number:  29 ------------

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8563629251

 lattice vectors (a.u.)

coord     5.07416125008007   5.07416125008007   0.00000000000000
coord     0.00000000000000   5.07416125008007   5.07416125008007
coord     5.07416125008007   0.00000000000000   5.07416125008007

 volume   261.2900000000 au.

 atomic positions:
newtype Si   0.20000
coord      -0.12189542600210 -0.10778425714156 -0.15000517027802
coord       0.12189542600210  0.10778425714156  0.15000517027802

 antiferromagnetic moment [Bohr magneton]:   0.00000
 magnetic energy:   0.00000

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.122-0.108-0.150    0.074951069772 -0.073215558954  0.043813519313
    2    0.122 0.108 0.150   -0.074951069772  0.073215558954 -0.043813519313


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.09469     0.11522     0.06986    -0.05879    -0.10803     0.03026

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -5.33098     6.48688     3.93329    -3.31004    -6.08228     1.70338

 total time:               4.08033s   =   0.00113h