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:               5.75899s   =   0.00160h
 0.000000000000000000E+00 =  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:               5.39189s   =   0.00150h
 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:               5.29317s   =   0.00147h
 -0.559076955347480770E-18 -0.255876498166969439E-18 0.106066636382633062E-17 drift
 390.942061203096614 TEMP
TOT_E=   -15.870626  KIN_ION=    0.003716  POT_E=   -15.874342  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8732338984

 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      -0.13180277420459 -0.12822470869958 -0.12720859132736
coord       0.13180277420459  0.12822470869958  0.12720859132736

 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    0.028349979423  0.011173059602  0.019300757814
    2    0.132 0.128 0.127   -0.028349979423 -0.011173059602 -0.019300757814


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12271     0.11089     0.02630    -0.03689    -0.04459    -0.07076

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.90859     6.24319     1.48050    -2.07705    -2.51033    -3.98411

 total time:               4.09929s   =   0.00114h
 -0.457509770830844500E-19 -0.186706034141526747E-17 0.409122034019106248E-18 drift
 276.625837307543577 TEMP
TOT_E=   -15.870605  KIN_ION=    0.002629  POT_E=   -15.873234  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.978469912401090047 1.89603031612096595  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8721281085

 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      -0.13376230273228 -0.12928068007551 -0.12687871004467
coord       0.13376230273228  0.12928068007551  0.12687871004467

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.134-0.129-0.127    0.032904548198  0.018760684539  0.018858324307
    2    0.134 0.129 0.127   -0.032904548198 -0.018760684539 -0.018858324307


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12323     0.11436     0.02706    -0.03599    -0.05302    -0.08169

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.93782     6.43878     1.52352    -2.02606    -2.98490    -4.59923

 total time:               3.51141s   =   0.00098h
 -0.491266482510141972E-18 -0.126387763864472429E-17 0.641363335121948871E-18 drift
 162.292819182971243 TEMP
TOT_E=   -15.870585  KIN_ION=    0.001543  POT_E=   -15.872128  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8713238730

 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      -0.13523619092798 -0.13026686333838 -0.12606029770901
coord       0.13523619092798  0.13026686333838  0.12606029770901

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.130-0.126    0.034535797692  0.024982989495  0.017784310335
    2    0.135 0.130 0.126   -0.034535797692 -0.024982989495 -0.017784310335


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12334     0.11640     0.02784    -0.03470    -0.05659    -0.09019

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.94440     6.55313     1.56730    -1.95346    -3.18583    -5.07755

 total time:               2.24755s   =   0.00062h
 -0.325740248790849636E-18 -0.909609478179490623E-18 0.533082915488146870E-18 drift
 79.3204092230255213 TEMP
TOT_E=   -15.870570  KIN_ION=    0.000754  POT_E=   -15.871324  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.988868347354863952 1.90523405320896444  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8710335402

 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      -0.13609228408707 -0.13113119575878 -0.12483721428562
coord       0.13609228408707  0.13113119575878  0.12483721428562

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.136-0.131-0.125    0.033755636202  0.029998093763  0.016230226796
    2    0.136 0.131 0.125   -0.033755636202 -0.029998093763 -0.016230226796


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12263     0.11657     0.02857    -0.03289    -0.05597    -0.09634

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.90426     6.56299     1.60878    -1.85177    -3.15125    -5.42379

 total time:               3.50228s   =   0.00097h
 -0.336725897448203969E-18 -0.135047944228018603E-17 0.506625257902391742E-18 drift
 49.3881808885773737 TEMP
TOT_E=   -15.870564  KIN_ION=    0.000469  POT_E=   -15.871034  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 81  SCFLOOP # H*Psi  AFTER ITERATION 2


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8713424389

 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      -0.13624488731184 -0.13181089515943 -0.12331825211742
coord       0.13624488731184  0.13181089515943  0.12331825211742

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.136-0.132-0.123    0.029552893957  0.032501378770  0.015178562284
    2    0.136 0.132 0.123   -0.029552893957 -0.032501378770 -0.015178562284


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12219     0.11504     0.02823    -0.03244    -0.04940    -0.09844

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.87963     6.47672     1.58926    -1.82664    -2.78105    -5.54221

 total time:               2.86636s   =   0.00080h
 -0.452767042059273362E-19 -0.111495679656264451E-17 0.317284206920056677E-18 drift
 81.3049657081736967 TEMP
TOT_E=   -15.870570  KIN_ION=    0.000773  POT_E=   -15.871342  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.987590435289595336 1.90623970795572717  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8721806520

 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      -0.13570358987143 -0.13222226006615 -0.12161824823675
coord       0.13570358987143  0.13222226006615  0.12161824823675

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.136-0.132-0.122    0.023716157874  0.032801445259  0.013701815657
    2    0.136 0.132 0.122   -0.023716157874 -0.032801445259 -0.013701815657


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12147     0.11258     0.02775    -0.03087    -0.04003    -0.09712

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.83876     6.33846     1.56239    -1.73825    -2.25388    -5.46782

 total time:               3.48479s   =   0.00097h
 -0.194182000889503451E-18 -0.969545032428968554E-18 0.208268885796639176E-18 drift
 168.117416206859389 TEMP
TOT_E=   -15.870583  KIN_ION=    0.001598  POT_E=   -15.872181  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8733394696

 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      -0.13452849076425 -0.13229630771818 -0.11984990593499
coord       0.13452849076425  0.13229630771818  0.11984990593499

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.132-0.120    0.015062470991  0.030178362811  0.012490010514
    2    0.135 0.132 0.120   -0.015062470991 -0.030178362811 -0.012490010514


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12164     0.10906     0.02666    -0.03059    -0.02570    -0.09156

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.84855     6.14035     1.50100    -1.72252    -1.44679    -5.15496

 total time:               2.24585s   =   0.00062h
 0.430549732079129538E-18 -0.181531005824236370E-17 -0.413614299404477760E-18 drift
 287.653958298896555 TEMP
TOT_E=   -15.870605  KIN_ION=    0.002734  POT_E=   -15.873339  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.975820808727098865 1.89835806506646998  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8745025590

 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      -0.13286858155284 -0.13196170547859 -0.11812043452751
coord       0.13286858155284  0.13196170547859  0.11812043452751

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.133-0.132-0.118    0.006150262142  0.025149055910  0.009990693553
    2    0.133 0.132 0.118   -0.006150262142 -0.025149055910 -0.009990693553


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12145     0.10543     0.02665    -0.02848    -0.01146    -0.08279

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.83785     5.93587     1.50044    -1.60360    -0.64533    -4.66087

 total time:               3.49053s   =   0.00097h
 0.376901210565332784E-18 -0.119644678631501720E-17 0.483446783284394947E-18 drift
 407.646657007179840 TEMP
TOT_E=   -15.870628  KIN_ION=    0.003875  POT_E=   -15.874503  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 160  SCFLOOP # H*Psi  AFTER ITERATION 4


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8753179440

 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      -0.13089324098959 -0.13119797215287 -0.11652430993594
coord       0.13089324098959  0.13119797215287  0.11652430993594

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.131-0.131-0.117   -0.004483406342  0.017147156142  0.006601678354
    2    0.131 0.131 0.117    0.004483406342 -0.017147156142 -0.006601678354


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12212     0.10180     0.02715    -0.02603     0.00598    -0.07006

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.87550     5.73115     1.52833    -1.46562     0.33673    -3.94437

 total time:               4.07147s   =   0.00113h
 -0.110263113363332060E-18 -0.773800963832997945E-18 0.501278170654598498E-18 drift
 491.943335886417970 TEMP
TOT_E=   -15.870642  KIN_ION=    0.004676  POT_E=   -15.875318  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.993263202327400507 1.90913419304036913  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8754936298

 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      -0.12882816364434 -0.13001631725301 -0.11515065776338
coord       0.12882816364434  0.13001631725301  0.11515065776338

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.129-0.130-0.115   -0.014662343929  0.007259695284  0.001553898447
    2    0.129 0.130 0.115    0.014662343929 -0.007259695284 -0.001553898447


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12210     0.09896     0.02930    -0.02149     0.02220    -0.05519

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.87415     5.57179     1.64966    -1.20992     1.25002    -3.10725

 total time:               3.47051s   =   0.00096h
 -0.153788150607785366E-17 0.858122999471781812E-19 -0.490940144670255995E-18 drift
 509.878495110806000 TEMP
TOT_E=   -15.870647  KIN_ION=    0.004846  POT_E=   -15.875494  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8749140703

 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      -0.12689566997465 -0.12848714828661 -0.11407851497152
coord       0.12689566997465  0.12848714828661  0.11407851497152

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.127-0.128-0.114   -0.024453859201 -0.003995190553 -0.004678903380
    2    0.127 0.128 0.114    0.024453859201  0.003995190553  0.004678903380


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12169     0.09671     0.03255    -0.01575     0.03790    -0.03881

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.85115     5.44486     1.83270    -0.88699     2.13374    -2.18512

 total time:               2.25065s   =   0.00063h
 -0.104956042080621194E-17 0.336174055251680648E-18 0.264387800830819109E-18 drift
 450.275449789156710 TEMP
TOT_E=   -15.870634  KIN_ION=    0.004280  POT_E=   -15.874914  KIN_EXT=    0.000000  POT_EXT    0.000000
 -1.02745770378231560 1.93436429224970285  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8737279966

 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      -0.12531504554010 -0.12672439161535 -0.11337848340286
coord       0.12531504554010  0.12672439161535  0.11337848340286

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.125-0.127-0.113   -0.032206990150 -0.015134973509 -0.011923481108
    2    0.125 0.127 0.113    0.032206990150  0.015134973509  0.011923481108


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11979     0.09568     0.03710    -0.00794     0.04965    -0.02316

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.74408     5.38669     2.08879    -0.44704     2.79507    -1.30410

 total time:               3.47485s   =   0.00097h
 -0.117894357170538060E-17 -0.173888958686213229E-18 0.409437023372191409E-18 drift
 328.373702105836685 TEMP
TOT_E=   -15.870607  KIN_ION=    0.003121  POT_E=   -15.873728  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8723433129

 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      -0.12425872054273 -0.12488542122491 -0.11310767189264
coord       0.12425872054273  0.12488542122491  0.11310767189264

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.124-0.125-0.113   -0.037603328269 -0.024897286427 -0.018520292487
    2    0.124 0.125 0.113    0.037603328269  0.024897286427  0.018520292487


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11757     0.09457     0.04125    -0.00112     0.05787    -0.00962

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.61950     5.32451     2.32233    -0.06279     3.25828    -0.54161

 total time:               2.25344s   =   0.00063h
 -0.442956747668643504E-18 -0.166212297622986037E-17 0.394894915466341445E-18 drift
 186.579810321091855 TEMP
TOT_E=   -15.870570  KIN_ION=    0.001773  POT_E=   -15.872343  KIN_EXT=    0.000000  POT_EXT    0.000000
 -1.04238341266107759 1.95076293014923086  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8713024465

 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      -0.12385343580794 -0.12313251912766 -0.11329910349209
coord       0.12385343580794  0.12313251912766  0.11329910349209

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.124-0.123-0.113   -0.039391946947 -0.031849036352 -0.024191885100
    2    0.124 0.123 0.113    0.039391946947  0.031849036352  0.024191885100


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11453     0.09420     0.04437     0.00651     0.05996    -0.00051

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.44809     5.30358     2.49778     0.36664     3.37585    -0.02875

 total time:               3.46912s   =   0.00096h
 -0.546455561348814153E-18 -0.868534873885269592E-18 0.459600769469590448E-18 drift
 79.8687211761086076 TEMP
TOT_E=   -15.870543  KIN_ION=    0.000759  POT_E=   -15.871302  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8710406018

 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      -0.12414461839552 -0.12162607163077 -0.11396030494963
coord       0.12414461839552  0.12162607163077  0.11396030494963

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.124-0.122-0.114   -0.036873685245 -0.034933764813 -0.026770654407
    2    0.124 0.122 0.114    0.036873685245  0.034933764813  0.026770654407


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11309     0.09245     0.04505     0.00946     0.05566     0.00340

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.36713     5.20488     2.53611     0.53234     3.13395     0.19153

 total time:               2.24555s   =   0.00062h
 -0.559718466376621142E-18 -0.983155315454460361E-18 0.681780428223083309E-18 drift
 52.8971267632370896 TEMP
TOT_E=   -15.870538  KIN_ION=    0.000503  POT_E=   -15.871041  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.999094041009277789 1.92006515071309725  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8716628705

 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      -0.12510248021132 -0.12048719323648 -0.11504650875467
coord       0.12510248021132  0.12048719323648  0.11504650875467

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.125-0.120-0.115   -0.030520106264 -0.034083844268 -0.027595013299
    2    0.125 0.120 0.115    0.030520106264  0.034083844268  0.027595013299


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11193     0.09172     0.04376     0.01271     0.04539     0.00103

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.30193     5.16379     2.46396     0.71559     2.55575     0.05797

 total time:               3.55207s   =   0.00099h
 -0.131843977812609400E-17 -0.128373320121351063E-17 0.586406836563670802E-18 drift
 116.491721518156311 TEMP
TOT_E=   -15.870556  KIN_ION=    0.001107  POT_E=   -15.871663  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8728890461

 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      -0.12660818494878 -0.11980955752099 -0.11648844728362
coord       0.12660818494878  0.11980955752099  0.11648844728362

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.127-0.120-0.116   -0.019980525785 -0.029331694361 -0.025069149247
    2    0.127 0.120 0.116    0.019980525785  0.029331694361  0.025069149247


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11327     0.09011     0.04045     0.01067     0.02892    -0.00637

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.37736     5.07338     2.27708     0.60054     1.62795    -0.35837

 total time:               2.30185s   =   0.00064h
 0.279924358526535054E-18 -0.109173917739568363E-17 0.680259470817400333E-18 drift
 241.657636060251519 TEMP
TOT_E=   -15.870592  KIN_ION=    0.002297  POT_E=   -15.872889  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.953673297870437087 1.86061294454895254  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8741890911

 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      -0.12847275961833 -0.11964144542036 -0.11816305892065
coord       0.12847275961833  0.11964144542036  0.11816305892065

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.128-0.120-0.118   -0.007787791281 -0.022231075167 -0.021830018116
    2    0.128 0.120 0.118    0.007787791281  0.022231075167  0.021830018116


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11477     0.09099     0.03705     0.00969     0.01029    -0.01778

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.46176     5.12267     2.08581     0.54530     0.57936    -1.00115

 total time:               3.47516s   =   0.00097h
 -0.100820446781809184E-17 -0.429092120036387263E-18 0.117318547262693103E-17 drift
 375.150163347327293 TEMP
TOT_E=   -15.870623  KIN_ION=    0.003566  POT_E=   -15.874189  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8750639953

 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      -0.13045855372649 -0.12001028664054 -0.11994701630941
coord       0.13045855372649  0.12001028664054  0.11994701630941

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.130-0.120-0.120    0.005869379663 -0.013458984963 -0.016445257574
    2    0.130 0.120 0.120   -0.005869379663  0.013458984963  0.016445257574


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11800     0.09238     0.03369     0.00443    -0.01089    -0.03119

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.64337     5.20092     1.89685     0.24956    -0.61313    -1.75599

 total time:               3.46506s   =   0.00096h
 -0.388879689037868354E-18 -0.101814824390317442E-17 0.822653328793815234E-18 drift
 465.704716319536431 TEMP
TOT_E=   -15.870637  KIN_ION=    0.004427  POT_E=   -15.875064  KIN_EXT=    0.000000  POT_EXT    0.000000
 -1.06339766562954585 1.95114758974183866  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8752499066

 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      -0.13231325770405 -0.12090868442650 -0.12168829509380
coord       0.13231325770405  0.12090868442650  0.12168829509380

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.132-0.121-0.122    0.017829480586 -0.004523332104 -0.011405470712
    2    0.132 0.121 0.122   -0.017829480586  0.004523332104  0.011405470712


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12013     0.09626     0.03193     0.00063    -0.02906    -0.04516

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.76351     5.41963     1.79773     0.03549    -1.63615    -2.54233

 total time:               3.49949s   =   0.00097h
 -0.197464919639622598E-17 -0.148517712456927848E-17 0.244464218999668428E-18 drift
 485.815786836520829 TEMP
TOT_E=   -15.870632  KIN_ION=    0.004618  POT_E=   -15.875250  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8747934009

 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      -0.13380215583388 -0.12230680573851 -0.12326752048615
coord       0.13380215583388  0.12230680573851  0.12326752048615

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.134-0.122-0.123    0.027755975146  0.003728793307 -0.005322570354
    2    0.134 0.122 0.123   -0.027755975146 -0.003728793307  0.005322570354


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12269     0.10057     0.03074    -0.00602    -0.04467    -0.05796

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.90746     5.66196     1.73042    -0.33902    -2.51476    -3.26335

 total time:               4.10886s   =   0.00114h
 -0.292012694616671760E-18 -0.676593091254942038E-18 -0.492403376297836681E-18 drift
 440.325206031138066 TEMP
TOT_E=   -15.870608  KIN_ION=    0.004185  POT_E=   -15.874793  KIN_EXT=    0.000000  POT_EXT    0.000000
 -1.10595082583265847 2.02668009749205158  beta  alpha
 120  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8739532341

 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      -0.13474619530150 -0.12413939113387 -0.12456986170483
coord       0.13474619530150  0.12413939113387  0.12456986170483

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.124-0.125    0.033890761873  0.010648976130  0.000810153849
    2    0.135 0.124 0.125   -0.033890761873 -0.010648976130 -0.000810153849


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12388     0.10555     0.03025    -0.01279    -0.05434    -0.06878

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.97453     5.94277     1.70311    -0.71997    -3.05930    -3.87211

 total time:               3.46468s   =   0.00096h
 -0.904745505761991066E-18 -0.108405078227059157E-17 0.471825212217715873E-18 drift
 354.417388401575465 TEMP
TOT_E=   -15.870584  KIN_ION=    0.003369  POT_E=   -15.873953  KIN_EXT=    0.000000  POT_EXT    0.000000
 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) =   -15.8730394402

 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      -0.13504290617941 -0.12630403174814 -0.12551616230623
coord       0.13504290617941  0.12630403174814  0.12551616230623

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.126-0.126    0.036114867702  0.016075568412  0.007867284696
    2    0.135 0.126 0.126   -0.036114867702 -0.016075568412 -0.007867284696


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12460     0.10974     0.02923    -0.02198    -0.05830    -0.07734

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -7.01487     6.17842     1.64550    -1.23735    -3.28254    -4.35430

 total time:               2.25084s   =   0.00063h
 -0.106970420075113792E-17 -0.116024734462690551E-17 0.665035702225030102E-19 drift
 259.869294930680496 TEMP
TOT_E=   -15.870569  KIN_ION=    0.002470  POT_E=   -15.873039  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.982259602797485476 1.91488018852808817  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8722878623

 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      -0.13468350189742 -0.12864885457070 -0.12604936202855
coord       0.13468350189742  0.12864885457070  0.12604936202855

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.135-0.129-0.126    0.034449254806  0.020152895479  0.014312681899
    2    0.135 0.129 0.126   -0.034449254806 -0.020152895479 -0.014312681899


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12356     0.11345     0.02822    -0.02967    -0.05564    -0.08312

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.95635     6.38748     1.58875    -1.67046    -3.13254    -4.67980

 total time:               3.47292s   =   0.00096h
 -0.114428980895658589E-17 -0.976522772970596328E-18 0.329571758619257073E-18 drift
 181.532020940218644 TEMP
TOT_E=   -15.870562  KIN_ION=    0.001725  POT_E=   -15.872288  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 161  SCFLOOP # H*Psi  AFTER ITERATION 4


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8718077947

 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      -0.13372769302447 -0.13099343577040 -0.12615906240443
coord       0.13372769302447  0.13099343577040  0.12615906240443

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.134-0.131-0.126    0.029293376886  0.022922927631  0.021655569430
    2    0.134 0.131 0.126   -0.029293376886 -0.022922927631 -0.021655569430


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12227     0.11559     0.02623    -0.04014    -0.04776    -0.08677

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.88377     6.50777     1.47656    -2.25989    -2.68879    -4.88506

 total time:               4.09117s   =   0.00114h
 -0.150406841145231601E-17 -0.144240285501609818E-17 0.156614951912214366E-18 drift
 131.479944412969502 TEMP
TOT_E=   -15.870558  KIN_ION=    0.001250  POT_E=   -15.871808  KIN_EXT=    0.000000  POT_EXT    0.000000
 -0.928512953471084534 1.83054035722341424  beta  alpha
 121  SCFLOOP # H*Psi  AFTER ITERATION 3


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8716250400

 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      -0.13231949390068 -0.13311175149152 -0.12585389391060
coord       0.13231949390068  0.13311175149152  0.12585389391060

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.132-0.133-0.126    0.021761166529  0.024494722337  0.027842735028
    2    0.132 0.133 0.126   -0.021761166529 -0.024494722337 -0.027842735028


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.12026     0.11686     0.02435    -0.04852    -0.03570    -0.08806

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.77090     6.57946     1.37104    -2.73161    -2.00976    -4.95770

 total time:               3.49379s   =   0.00097h
 -0.219424356348335966E-17 -0.173891997146536100E-17 -0.160338263057604856E-18 drift
 112.276710074463566 TEMP
TOT_E=   -15.870558  KIN_ION=    0.001067  POT_E=   -15.871625  KIN_EXT=    0.000000  POT_EXT    0.000000
 0.000000000000000000E+00 1.00000000000000000  beta  alpha
 40  SCFLOOP # H*Psi  AFTER ITERATION 1


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

 number of symmetry operations:  2
 total energy (not enthalpy) =   -15.8717366976

 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      -0.13063872504781 -0.13477744669019 -0.12517703449203
coord       0.13063872504781  0.13477744669019  0.12517703449203

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

 forces :               coord                   cartesian force [Ry/a.u.]
            a1    a2    a3           -x-            -y-            -z-
    1   -0.131-0.135-0.125    0.012819106480  0.024758343313  0.033098330137
    2    0.131 0.135 0.125   -0.012819106480 -0.024758343313 -0.033098330137


 stress :                         sigma * v (ry)
(cartes)  -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -0.11889     0.11686     0.02254    -0.05659    -0.02132    -0.08714

                                    sigma (gpa)
          -xx-        -yy-        -zz-        -xy-        -yz-        -zx-
         -6.69346     6.57924     1.26877    -3.18602    -1.20020    -4.90612

 total time:               2.24607s   =   0.00062h