element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:36:06 -463.037699 1.442205 BFGS: 1 16:36:06 -463.840663 0.996723 BFGS: 2 16:36:06 -464.262636 0.487146 BFGS: 3 16:36:07 -464.385267 0.405435 BFGS: 4 16:36:07 -464.508581 0.293224 BFGS: 5 16:36:07 -464.566554 0.274180 BFGS: 6 16:36:07 -464.614934 0.233682 BFGS: 7 16:36:07 -464.654695 0.236726 BFGS: 8 16:36:07 -464.689678 0.195121 BFGS: 9 16:36:07 -464.712222 0.140080 BFGS: 10 16:36:07 -464.725554 0.133012 BFGS: 11 16:36:07 -464.735765 0.127332 BFGS: 12 16:36:08 -464.745952 0.122797 BFGS: 13 16:36:08 -464.755392 0.119447 BFGS: 14 16:36:08 -464.763706 0.116054 BFGS: 15 16:36:09 -464.770725 0.111272 BFGS: 16 16:36:09 -464.776250 0.104841 BFGS: 17 16:36:09 -464.780013 0.098205 BFGS: 18 16:36:09 -464.782342 0.092975 BFGS: 19 16:36:09 -464.783877 0.089406 BFGS: 20 16:36:09 -464.785228 0.086498 BFGS: 21 16:36:09 -464.786932 0.082748 BFGS: 22 16:36:10 -464.789439 0.076390 BFGS: 23 16:36:10 -464.792866 0.066013 BFGS: 24 16:36:10 -464.796582 0.052758 BFGS: 25 16:36:10 -464.799639 0.045997 BFGS: 26 16:36:10 -464.801777 0.038243 BFGS: 27 16:36:10 -464.803364 0.056966 BFGS: 28 16:36:10 -464.804738 0.059815 BFGS: 29 16:36:10 -464.806117 0.053942 BFGS: 30 16:36:11 -464.807799 0.054210 BFGS: 31 16:36:11 -464.809966 0.064894 BFGS: 32 16:36:11 -464.812167 0.063623 BFGS: 33 16:36:11 -464.813546 0.050020 BFGS: 34 16:36:11 -464.814068 0.050295 BFGS: 35 16:36:11 -464.814256 0.050077 BFGS: 36 16:36:11 -464.814379 0.049726 BFGS: 37 16:36:11 -464.814508 0.049230 BFGS: 38 16:36:11 -464.814691 0.048425 BFGS: 39 16:36:12 -464.815033 0.046784 BFGS: 40 16:36:12 -464.815692 0.043347 BFGS: 41 16:36:12 -464.816810 0.048790 BFGS: 42 16:36:12 -464.818043 0.049790 BFGS: 43 16:36:12 -464.819279 0.039479 BFGS: 44 16:36:12 -464.820396 0.028249 BFGS: 45 16:36:12 -464.821177 0.031436 BFGS: 46 16:36:12 -464.822052 0.027500 BFGS: 47 16:36:12 -464.822727 0.025893 BFGS: 48 16:36:12 -464.823143 0.014963 BFGS: 49 16:36:13 -464.823386 0.013347 BFGS: 50 16:36:13 -464.823568 0.010549 BFGS: 51 16:36:13 -464.823693 0.008446 BFGS: 52 16:36:13 -464.823757 0.005623 BFGS: 53 16:36:13 -464.823790 0.004579 BFGS: 54 16:36:14 -464.823813 0.005083 BFGS: 55 16:36:14 -464.823830 0.003637 BFGS: 56 16:36:14 -464.823838 0.003397 BFGS: 57 16:36:14 -464.823841 0.002112 BFGS: 58 16:36:14 -464.823842 0.000903 BFGS: 59 16:36:14 -464.823843 0.000677 BFGS: 60 16:36:14 -464.823843 0.000644 BFGS: 61 16:36:14 -464.823843 0.000639 BFGS: 62 16:36:15 -464.823844 0.000593 BFGS: 63 16:36:15 -464.823844 0.000471 BFGS: 64 16:36:15 -464.823844 0.000435 BFGS: 65 16:36:15 -464.823844 0.000230 BFGS: 66 16:36:15 -464.823844 0.000120 BFGS: 67 16:36:15 -464.823844 0.000065 BFGS: 68 16:36:16 -464.823844 0.000034 BFGS: 69 16:36:16 -464.823844 0.000013 BFGS: 70 16:36:16 -464.823844 0.000005 BFGS: 71 16:36:16 -464.823844 0.000003 BFGS: 72 16:36:16 -464.823844 0.000001 BFGS: 73 16:36:16 -464.823844 0.000001 BFGS: 74 16:36:16 -464.823844 0.000000 BFGS: 75 16:36:16 -464.823844 0.000000 BFGS: 76 16:36:16 -464.823844 0.000000 BFGS: 77 16:36:16 -464.823844 0.000000 BFGS: 78 16:36:16 -464.823844 0.000000 Minimization converged after 78 steps. Maximum force component: 4.962255114638004e-09 eV/Angstrom Maximum stress component: 2.970880181631838e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.66415561e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.05474288e-33 1.89459893e-01 9.45975973e-01] [0.00000000e+00 8.10540107e-01 9.45975973e-01] [3.10540107e-01 5.00000000e-01 4.45975973e-01] [6.89459893e-01 5.00000000e-01 4.45975973e-01] [5.00000000e-01 6.89459893e-01 5.54024027e-01] [5.00000000e-01 3.10540107e-01 5.54024027e-01] [1.89459893e-01 0.00000000e+00 5.40240269e-02] [8.10540107e-01 5.52550774e-33 5.40240269e-02] [0.00000000e+00 1.26305965e-01 8.51420593e-01] [7.47755674e-33 8.73694035e-01 8.51420593e-01] [3.73694035e-01 5.00000000e-01 3.51420593e-01] [6.26305965e-01 5.00000000e-01 3.51420593e-01] [5.00000000e-01 6.26305965e-01 6.48579407e-01] [5.00000000e-01 3.73694035e-01 6.48579407e-01] [1.26305965e-01 0.00000000e+00 1.48579407e-01] [8.73694035e-01 9.95557267e-33 1.48579407e-01] [1.14909678e-32 3.80546005e-01 5.21813698e-01] [0.00000000e+00 6.19453995e-01 5.21813698e-01] [1.19453995e-01 5.00000000e-01 2.18136983e-02] [8.80546005e-01 5.00000000e-01 2.18136983e-02] [5.00000000e-01 8.80546005e-01 9.78186302e-01] [5.00000000e-01 1.19453995e-01 9.78186302e-01] [3.80546005e-01 0.00000000e+00 4.78186302e-01] [6.19453995e-01 0.00000000e+00 4.78186302e-01] [4.43525622e-33 2.34476145e-01 5.99757996e-01] [0.00000000e+00 7.65523855e-01 5.99757996e-01] [2.65523855e-01 5.00000000e-01 9.97579963e-02] [7.34476145e-01 5.00000000e-01 9.97579963e-02] [5.00000000e-01 7.34476145e-01 9.00242004e-01] [5.00000000e-01 2.65523855e-01 9.00242004e-01] [2.34476145e-01 0.00000000e+00 4.00242004e-01] [7.65523855e-01 1.04797362e-32 4.00242004e-01] [5.48738154e-33 3.78966991e-01 6.74574178e-01] [0.00000000e+00 6.21033009e-01 6.74574178e-01] [1.21033009e-01 5.00000000e-01 1.74574178e-01] [8.78966991e-01 5.00000000e-01 1.74574178e-01] [5.00000000e-01 8.78966991e-01 8.25425822e-01] [5.00000000e-01 1.21033009e-01 8.25425822e-01] [3.78966991e-01 9.40608442e-33 3.25425822e-01] [6.21033009e-01 0.00000000e+00 3.25425822e-01] [1.84912260e-01 3.16009517e-01 4.70920982e-01] [8.15087740e-01 6.83990483e-01 4.70920982e-01] [1.83990483e-01 6.84912260e-01 9.70920982e-01] [8.16009517e-01 3.15087740e-01 9.70920982e-01] [3.15087740e-01 8.16009517e-01 2.90790181e-02] [6.84912260e-01 1.83990483e-01 2.90790181e-02] [3.16009517e-01 1.84912260e-01 5.29079018e-01] [6.83990483e-01 8.15087740e-01 5.29079018e-01] [3.15087740e-01 1.83990483e-01 2.90790181e-02] [6.84912260e-01 8.16009517e-01 2.90790181e-02] [3.16009517e-01 8.15087740e-01 5.29079018e-01] [6.83990483e-01 1.84912260e-01 5.29079018e-01] [1.84912260e-01 6.83990483e-01 4.70920982e-01] [8.15087740e-01 3.16009517e-01 4.70920982e-01] [1.83990483e-01 3.15087740e-01 9.70920982e-01] [8.16009517e-01 6.84912260e-01 9.70920982e-01] [2.03580239e-01 1.20360370e-01 6.09915101e-01] [7.96419761e-01 8.79639630e-01 6.09915101e-01] [3.79639630e-01 7.03580239e-01 1.09915101e-01] [6.20360370e-01 2.96419761e-01 1.09915101e-01] [2.96419761e-01 6.20360370e-01 8.90084899e-01] [7.03580239e-01 3.79639630e-01 8.90084899e-01] [1.20360370e-01 2.03580239e-01 3.90084899e-01] [8.79639630e-01 7.96419761e-01 3.90084899e-01] [2.96419761e-01 3.79639630e-01 8.90084899e-01] [7.03580239e-01 6.20360370e-01 8.90084899e-01] [1.20360370e-01 7.96419761e-01 3.90084899e-01] [8.79639630e-01 2.03580239e-01 3.90084899e-01] [2.03580239e-01 8.79639630e-01 6.09915101e-01] [7.96419761e-01 1.20360370e-01 6.09915101e-01] [3.79639630e-01 2.96419761e-01 1.09915101e-01] [6.20360370e-01 7.03580239e-01 1.09915101e-01] [3.21587337e-01 2.38809959e-01 6.80747871e-01] [6.78412663e-01 7.61190041e-01 6.80747871e-01] [2.61190041e-01 8.21587337e-01 1.80747871e-01] [7.38809959e-01 1.78412663e-01 1.80747871e-01] [1.78412663e-01 7.38809959e-01 8.19252129e-01] [8.21587337e-01 2.61190041e-01 8.19252129e-01] [2.38809959e-01 3.21587337e-01 3.19252129e-01] [7.61190041e-01 6.78412663e-01 3.19252129e-01] [1.78412663e-01 2.61190041e-01 8.19252129e-01] [8.21587337e-01 7.38809959e-01 8.19252129e-01] [2.38809959e-01 6.78412663e-01 3.19252129e-01] [7.61190041e-01 3.21587337e-01 3.19252129e-01] [3.21587337e-01 7.61190041e-01 6.80747871e-01] [6.78412663e-01 2.38809959e-01 6.80747871e-01] [2.61190041e-01 1.78412663e-01 1.80747871e-01] [7.38809959e-01 8.21587337e-01 1.80747871e-01] [1.81795635e-01 3.83519826e-01 7.32059900e-01] [8.18204365e-01 6.16480174e-01 7.32059900e-01] [1.16480174e-01 6.81795635e-01 2.32059900e-01] [8.83519826e-01 3.18204365e-01 2.32059900e-01] [3.18204365e-01 8.83519826e-01 7.67940100e-01] [6.81795635e-01 1.16480174e-01 7.67940100e-01] [3.83519826e-01 1.81795635e-01 2.67940100e-01] [6.16480174e-01 8.18204365e-01 2.67940100e-01] [3.18204365e-01 1.16480174e-01 7.67940100e-01] [6.81795635e-01 8.83519826e-01 7.67940100e-01] [3.83519826e-01 8.18204365e-01 2.67940100e-01] [6.16480174e-01 1.81795635e-01 2.67940100e-01] [1.81795635e-01 6.16480174e-01 7.32059900e-01] [8.18204365e-01 3.83519826e-01 7.32059900e-01] [1.16480174e-01 3.18204365e-01 2.32059900e-01] [8.83519826e-01 6.81795635e-01 2.32059900e-01]] cellpar = Cell([[10.219125779976247, 4.687903303392563e-37, -3.438373521150335e-40], [3.0875679289399984e-37, 10.219125779976249, 5.775963195444732e-20], [3.214104072516051e-38, 1.5466404900960716e-19, 24.15245023367961]]) forces = [[ 1.51152540e-30 -1.57450563e-31 4.16782707e-30] [ 1.51152540e-30 2.28765791e-50 3.57242320e-30] [-7.20129031e-47 -2.35151762e-09 -7.25182128e-10] [ 2.51920900e-31 2.35151762e-09 -7.25182128e-10] [ 2.35151762e-09 -4.64381887e-30 -7.25182128e-10] [-2.35151762e-09 -4.76977932e-30 -7.25182128e-10] [-7.00828208e-47 -2.35151762e-09 7.25182128e-10] [ 2.51920900e-31 2.35151762e-09 7.25182128e-10] [-2.35151762e-09 4.39189797e-30 7.25182128e-10] [ 2.35151762e-09 4.51785842e-30 7.25182128e-10] [-5.03841801e-31 2.25897227e-09 8.32401905e-10] [ 5.03841801e-31 -2.25897227e-09 8.32401905e-10] [-2.25897227e-09 5.20445728e-30 8.32401905e-10] [ 2.25897227e-09 5.58233863e-30 8.32401905e-10] [ 6.71440072e-47 2.25897227e-09 -8.32401905e-10] [-6.93594564e-47 -2.25897227e-09 -8.32401905e-10] [ 2.25897227e-09 -5.07849683e-30 -8.32401905e-10] [-2.25897227e-09 -5.83425953e-30 -8.32401905e-10] [ 3.08369168e-47 8.99756465e-10 2.74431484e-09] [ 5.03841801e-31 -8.99756465e-10 2.74431484e-09] [-8.99756465e-10 1.75736557e-29 2.74431484e-09] [ 8.99756465e-10 1.75736557e-29 2.74431484e-09] [ 2.35328848e-47 8.99756465e-10 -2.74431484e-09] [-5.03841801e-31 -8.99756465e-10 -2.74431484e-09] [ 8.99756465e-10 -1.70698139e-29 -2.74431484e-09] [-8.99756465e-10 -1.73217348e-29 -2.74431484e-09] [-3.48516094e-47 -1.05217754e-09 -2.30058250e-09] [ 2.87285771e-47 1.05217754e-09 -2.30058250e-09] [ 1.05217754e-09 -1.47321452e-29 -2.30058250e-09] [-1.05217754e-09 -1.42283034e-29 -2.30058250e-09] [-2.87285771e-47 -1.05217754e-09 2.30058250e-09] [-5.03841801e-31 1.05217754e-09 2.30058250e-09] [-1.05217754e-09 1.49210859e-29 2.30058250e-09] [ 1.05217754e-09 1.51730068e-29 2.30058250e-09] [ 5.03841801e-31 2.96742481e-10 9.97647583e-10] [ 1.25960450e-30 -2.96742481e-10 9.97647583e-10] [-2.96742481e-10 8.40396186e-30 9.97647583e-10] [ 2.96742481e-10 6.38859466e-30 9.97647583e-10] [-2.01536720e-30 2.96742481e-10 -9.97647583e-10] [ 1.00768360e-30 -2.96742481e-10 -9.97647583e-10] [ 2.96742481e-10 -7.90012006e-30 -9.97647583e-10] [-2.96742481e-10 -6.38859466e-30 -9.97647583e-10] [-1.38697872e-09 -2.71797404e-09 -3.94214623e-09] [ 1.38697872e-09 2.71797404e-09 -3.94214623e-09] [ 2.71797404e-09 -1.38697872e-09 -3.94214623e-09] [-2.71797404e-09 1.38697872e-09 -3.94214623e-09] [ 1.38697872e-09 -2.71797404e-09 3.94214623e-09] [-1.38697872e-09 2.71797404e-09 3.94214623e-09] [-2.71797404e-09 -1.38697872e-09 3.94214623e-09] [ 2.71797404e-09 1.38697872e-09 3.94214623e-09] [ 1.38697872e-09 2.71797404e-09 3.94214623e-09] [-1.38697872e-09 -2.71797404e-09 3.94214623e-09] [-2.71797404e-09 1.38697872e-09 3.94214623e-09] [ 2.71797404e-09 -1.38697872e-09 3.94214623e-09] [-1.38697872e-09 2.71797404e-09 -3.94214623e-09] [ 1.38697872e-09 -2.71797404e-09 -3.94214623e-09] [ 2.71797404e-09 1.38697872e-09 -3.94214623e-09] [-2.71797404e-09 -1.38697872e-09 -3.94214623e-09] [ 1.49400237e-09 4.96225511e-09 -2.00384707e-09] [-1.49400237e-09 -4.96225511e-09 -2.00384707e-09] [-4.96225511e-09 1.49400237e-09 -2.00384707e-09] [ 4.96225511e-09 -1.49400237e-09 -2.00384707e-09] [-1.49400237e-09 4.96225511e-09 2.00384707e-09] [ 1.49400237e-09 -4.96225511e-09 2.00384707e-09] [ 4.96225511e-09 1.49400237e-09 2.00384707e-09] [-4.96225511e-09 -1.49400237e-09 2.00384707e-09] [-1.49400237e-09 -4.96225511e-09 2.00384707e-09] [ 1.49400237e-09 4.96225511e-09 2.00384707e-09] [ 4.96225511e-09 -1.49400237e-09 2.00384707e-09] [-4.96225511e-09 1.49400237e-09 2.00384707e-09] [ 1.49400237e-09 -4.96225511e-09 -2.00384707e-09] [-1.49400237e-09 4.96225511e-09 -2.00384707e-09] [-4.96225511e-09 -1.49400237e-09 -2.00384707e-09] [ 4.96225511e-09 1.49400237e-09 -2.00384707e-09] [ 1.83187598e-10 -3.97723240e-10 -1.81889252e-10] [-1.83187598e-10 3.97723240e-10 -1.81889252e-10] [ 3.97723240e-10 1.83187598e-10 -1.81889252e-10] [-3.97723240e-10 -1.83187598e-10 -1.81889252e-10] [-1.83187598e-10 -3.97723240e-10 1.81889252e-10] [ 1.83187598e-10 3.97723240e-10 1.81889252e-10] [-3.97723240e-10 1.83187598e-10 1.81889252e-10] [ 3.97723240e-10 -1.83187598e-10 1.81889252e-10] [-1.83187598e-10 3.97723240e-10 1.81889252e-10] [ 1.83187598e-10 -3.97723240e-10 1.81889252e-10] [-3.97723240e-10 -1.83187598e-10 1.81889252e-10] [ 3.97723240e-10 1.83187598e-10 1.81889252e-10] [ 1.83187598e-10 3.97723240e-10 -1.81889252e-10] [-1.83187598e-10 -3.97723240e-10 -1.81889252e-10] [ 3.97723240e-10 -1.83187598e-10 -1.81889252e-10] [-3.97723240e-10 1.83187598e-10 -1.81889252e-10] [-1.25468472e-11 -4.70995378e-10 2.89004317e-10] [ 1.25468472e-11 4.70995378e-10 2.89004317e-10] [ 4.70995378e-10 -1.25468472e-11 2.89004317e-10] [-4.70995378e-10 1.25468472e-11 2.89004317e-10] [ 1.25468472e-11 -4.70995378e-10 -2.89004317e-10] [-1.25468472e-11 4.70995378e-10 -2.89004317e-10] [-4.70995378e-10 -1.25468472e-11 -2.89004317e-10] [ 4.70995378e-10 1.25468472e-11 -2.89004317e-10] [ 1.25468472e-11 4.70995378e-10 -2.89004317e-10] [-1.25468472e-11 -4.70995378e-10 -2.89004317e-10] [-4.70995378e-10 1.25468472e-11 -2.89004317e-10] [ 4.70995378e-10 -1.25468472e-11 -2.89004317e-10] [-1.25468472e-11 4.70995378e-10 2.89004317e-10] [ 1.25468472e-11 -4.70995378e-10 2.89004317e-10] [ 4.70995378e-10 1.25468472e-11 2.89004317e-10] [-4.70995378e-10 -1.25468472e-11 2.89004317e-10]] stress = [-1.76146281e-11 -1.76146281e-11 2.97088018e-11 -1.10663235e-27 -3.19613778e-33 8.87106439e-50] energy per atom = -4.385130608096096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0