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