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