element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:17 -416.532723 0.2868 BFGS: 1 16:48:18 -416.580124 0.2949 BFGS: 2 16:48:18 -416.640641 0.3197 BFGS: 3 16:48:19 -416.649026 0.3195 BFGS: 4 16:48:19 -416.683616 0.3086 BFGS: 5 16:48:19 -416.693009 0.3027 BFGS: 6 16:48:20 -416.717311 0.2879 BFGS: 7 16:48:20 -416.737871 0.2744 BFGS: 8 16:48:20 -416.756461 0.2615 BFGS: 9 16:48:20 -416.774084 0.2486 BFGS: 10 16:48:21 -416.791332 0.2353 BFGS: 11 16:48:21 -416.808442 0.2215 BFGS: 12 16:48:21 -416.825400 0.2072 BFGS: 13 16:48:21 -416.842045 0.1923 BFGS: 14 16:48:21 -416.858145 0.1770 BFGS: 15 16:48:21 -416.873440 0.1613 BFGS: 16 16:48:21 -416.887670 0.1452 BFGS: 17 16:48:21 -416.900587 0.1289 BFGS: 18 16:48:21 -416.911971 0.1123 BFGS: 19 16:48:22 -416.921651 0.0955 BFGS: 20 16:48:22 -416.929564 0.0786 BFGS: 21 16:48:22 -416.935412 0.0740 BFGS: 22 16:48:22 -416.939755 0.0667 BFGS: 23 16:48:23 -416.945148 0.0652 BFGS: 24 16:48:23 -416.948321 0.0705 BFGS: 25 16:48:24 -416.951423 0.0738 BFGS: 26 16:48:24 -416.954724 0.0715 BFGS: 27 16:48:24 -416.958002 0.0670 BFGS: 28 16:48:24 -416.960467 0.0757 BFGS: 29 16:48:24 -416.962409 0.0801 BFGS: 30 16:48:25 -416.964255 0.0801 BFGS: 31 16:48:25 -416.965889 0.0765 BFGS: 32 16:48:25 -416.966934 0.0728 BFGS: 33 16:48:25 -416.967533 0.0717 BFGS: 34 16:48:25 -416.968041 0.0729 BFGS: 35 16:48:26 -416.968717 0.0761 BFGS: 36 16:48:26 -416.969760 0.0809 BFGS: 37 16:48:27 -416.971508 0.0860 BFGS: 38 16:48:28 -416.973968 0.0882 BFGS: 39 16:48:28 -416.977050 0.0859 BFGS: 40 16:48:28 -416.980186 0.0799 BFGS: 41 16:48:29 -416.983038 0.0720 BFGS: 42 16:48:29 -416.985641 0.0697 BFGS: 43 16:48:29 -416.988052 0.0752 BFGS: 44 16:48:30 -416.990365 0.0776 BFGS: 45 16:48:30 -416.992681 0.0772 BFGS: 46 16:48:30 -416.995079 0.0742 BFGS: 47 16:48:30 -416.997602 0.0690 BFGS: 48 16:48:31 -417.000255 0.0617 BFGS: 49 16:48:31 -417.003016 0.0526 BFGS: 50 16:48:31 -417.005841 0.0473 BFGS: 51 16:48:31 -417.008663 0.0510 BFGS: 52 16:48:32 -417.011391 0.0532 BFGS: 53 16:48:32 -417.013760 0.0524 BFGS: 54 16:48:32 -417.015726 0.0476 BFGS: 55 16:48:33 -417.017219 0.0361 BFGS: 56 16:48:33 -417.017915 0.0243 BFGS: 57 16:48:33 -417.018569 0.0159 BFGS: 58 16:48:33 -417.018905 0.0132 BFGS: 59 16:48:34 -417.019118 0.0109 BFGS: 60 16:48:34 -417.019317 0.0093 BFGS: 61 16:48:34 -417.019502 0.0088 BFGS: 62 16:48:34 -417.019623 0.0084 BFGS: 63 16:48:34 -417.019691 0.0084 BFGS: 64 16:48:35 -417.019734 0.0093 BFGS: 65 16:48:35 -417.019764 0.0100 BFGS: 66 16:48:35 -417.019790 0.0102 BFGS: 67 16:48:36 -417.019824 0.0101 BFGS: 68 16:48:36 -417.019872 0.0095 BFGS: 69 16:48:36 -417.019921 0.0086 BFGS: 70 16:48:36 -417.019949 0.0080 BFGS: 71 16:48:37 -417.019958 0.0080 BFGS: 72 16:48:37 -417.019963 0.0081 BFGS: 73 16:48:37 -417.019972 0.0083 BFGS: 74 16:48:37 -417.019984 0.0085 BFGS: 75 16:48:38 -417.020004 0.0086 BFGS: 76 16:48:38 -417.020036 0.0084 BFGS: 77 16:48:38 -417.020092 0.0078 BFGS: 78 16:48:38 -417.020188 0.0078 BFGS: 79 16:48:39 -417.020324 0.0077 BFGS: 80 16:48:39 -417.020446 0.0064 BFGS: 81 16:48:39 -417.020501 0.0046 BFGS: 82 16:48:40 -417.020513 0.0023 BFGS: 83 16:48:40 -417.020515 0.0008 BFGS: 84 16:48:40 -417.020516 0.0003 BFGS: 85 16:48:40 -417.020516 0.0001 BFGS: 86 16:48:41 -417.020516 0.0001 BFGS: 87 16:48:41 -417.020516 0.0000 BFGS: 88 16:48:41 -417.020516 0.0000 BFGS: 89 16:48:42 -417.020516 0.0000 BFGS: 90 16:48:42 -417.020516 0.0000 BFGS: 91 16:48:42 -417.020516 0.0000 BFGS: 92 16:48:42 -417.020516 0.0000 BFGS: 93 16:48:43 -417.020516 0.0000 BFGS: 94 16:48:43 -417.020516 0.0000 BFGS: 95 16:48:44 -417.020516 0.0000 BFGS: 96 16:48:44 -417.020516 0.0000 Minimization converged after 96 steps. Maximum force component: 8.22923577892265e-09 eV/Angstrom Maximum stress component: 2.1241620324955507e-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'] basis = [[2.81883768e-35 1.44071093e-01 2.50000000e-01] [2.65711400e-35 8.55928907e-01 7.50000000e-01] [5.00000000e-01 6.44071093e-01 2.50000000e-01] [5.00000000e-01 3.55928907e-01 7.50000000e-01] [3.98007991e-01 1.38122874e-16 1.92016514e-36] [6.01992009e-01 1.38122874e-16 5.00000000e-01] [8.98007991e-01 5.00000000e-01 2.47921490e-36] [1.01992009e-01 5.00000000e-01 5.00000000e-01] [6.01992009e-01 1.38122874e-16 0.00000000e+00] [3.98007991e-01 1.38122874e-16 5.00000000e-01] [1.01992009e-01 5.00000000e-01 0.00000000e+00] [8.98007991e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53132322e-01 5.59415041e-01] [0.00000000e+00 2.46867678e-01 5.94150415e-02] [1.26638952e-37 7.53132322e-01 9.40584959e-01] [1.30042493e-37 2.46867678e-01 4.40584959e-01] [5.00000000e-01 2.53132322e-01 5.59415041e-01] [5.00000000e-01 7.46867678e-01 5.94150415e-02] [5.00000000e-01 2.53132322e-01 9.40584959e-01] [5.00000000e-01 7.46867678e-01 4.40584959e-01] [1.64137307e-37 5.81169604e-01 6.29641693e-01] [1.30318156e-37 4.18830396e-01 1.29641693e-01] [2.09475354e-37 5.81169604e-01 8.70358307e-01] [8.26632814e-37 4.18830396e-01 3.70358307e-01] [5.00000000e-01 8.11696039e-02 6.29641693e-01] [5.00000000e-01 9.18830396e-01 1.29641693e-01] [5.00000000e-01 8.11696039e-02 8.70358307e-01] [5.00000000e-01 9.18830396e-01 3.70358307e-01] [1.16406411e-01 4.25043992e-02 2.50000000e-01] [8.83593589e-01 9.57495601e-01 7.50000000e-01] [8.83593589e-01 4.25043992e-02 2.50000000e-01] [1.16406411e-01 9.57495601e-01 7.50000000e-01] [6.16406411e-01 5.42504399e-01 2.50000000e-01] [3.83593589e-01 4.57495601e-01 7.50000000e-01] [3.83593589e-01 5.42504399e-01 2.50000000e-01] [6.16406411e-01 4.57495601e-01 7.50000000e-01] [4.28617471e-01 3.71104129e-01 2.50000000e-01] [5.71382529e-01 6.28895871e-01 7.50000000e-01] [5.71382529e-01 3.71104129e-01 2.50000000e-01] [4.28617471e-01 6.28895871e-01 7.50000000e-01] [9.28617471e-01 8.71104129e-01 2.50000000e-01] [7.13825290e-02 1.28895871e-01 7.50000000e-01] [7.13825290e-02 8.71104129e-01 2.50000000e-01] [9.28617471e-01 1.28895871e-01 7.50000000e-01] [6.21525248e-01 2.87347296e-01 4.40761576e-01] [3.78474752e-01 7.12652704e-01 9.40761576e-01] [3.78474752e-01 2.87347296e-01 5.92384242e-02] [6.21525248e-01 7.12652704e-01 5.59238424e-01] [1.21525248e-01 7.87347296e-01 4.40761576e-01] [8.78474752e-01 2.12652704e-01 9.40761576e-01] [8.78474752e-01 7.87347296e-01 5.92384242e-02] [1.21525248e-01 2.12652704e-01 5.59238424e-01] [3.78474752e-01 7.12652704e-01 5.59238424e-01] [6.21525248e-01 2.87347296e-01 5.92384242e-02] [6.21525248e-01 7.12652704e-01 9.40761576e-01] [3.78474752e-01 2.87347296e-01 4.40761576e-01] [8.78474752e-01 2.12652704e-01 5.59238424e-01] [1.21525248e-01 7.87347296e-01 5.92384242e-02] [1.21525248e-01 2.12652704e-01 9.40761576e-01] [8.78474752e-01 7.87347296e-01 4.40761576e-01] [6.74837380e-01 1.24830576e-01 3.70866557e-01] [3.25162620e-01 8.75169424e-01 8.70866557e-01] [3.25162620e-01 1.24830576e-01 1.29133443e-01] [6.74837380e-01 8.75169424e-01 6.29133443e-01] [1.74837380e-01 6.24830576e-01 3.70866557e-01] [8.25162620e-01 3.75169424e-01 8.70866557e-01] [8.25162620e-01 6.24830576e-01 1.29133443e-01] [1.74837380e-01 3.75169424e-01 6.29133443e-01] [3.25162620e-01 8.75169424e-01 6.29133443e-01] [6.74837380e-01 1.24830576e-01 1.29133443e-01] [6.74837380e-01 8.75169424e-01 8.70866557e-01] [3.25162620e-01 1.24830576e-01 3.70866557e-01] [8.25162620e-01 3.75169424e-01 6.29133443e-01] [1.74837380e-01 6.24830576e-01 1.29133443e-01] [1.74837380e-01 3.75169424e-01 8.70866557e-01] [8.25162620e-01 6.24830576e-01 3.70866557e-01] [8.06948428e-01 8.02800480e-02 4.42037087e-01] [1.93051572e-01 9.19719952e-01 9.42037087e-01] [1.93051572e-01 8.02800480e-02 5.79629126e-02] [8.06948428e-01 9.19719952e-01 5.57962913e-01] [3.06948428e-01 5.80280048e-01 4.42037087e-01] [6.93051572e-01 4.19719952e-01 9.42037087e-01] [6.93051572e-01 5.80280048e-01 5.79629126e-02] [3.06948428e-01 4.19719952e-01 5.57962913e-01] [1.93051572e-01 9.19719952e-01 5.57962913e-01] [8.06948428e-01 8.02800480e-02 5.79629126e-02] [8.06948428e-01 9.19719952e-01 9.42037087e-01] [1.93051572e-01 8.02800480e-02 4.42037087e-01] [6.93051572e-01 4.19719952e-01 5.57962913e-01] [3.06948428e-01 5.80280048e-01 5.79629126e-02] [3.06948428e-01 4.19719952e-01 9.42037087e-01] [6.93051572e-01 5.80280048e-01 4.42037087e-01]] cellpar = Cell([[16.470002125913947, -6.017568403374199e-37, 0.0], [-1.03083376304687e-37, 12.922839045757412, 0.0], [0.0, 0.0, 9.949507568262348]]) forces = [[ 6.56432697e-47 -8.22923578e-09 0.00000000e+00] [-6.56432697e-47 8.22923578e-09 -2.45274298e-31] [ 6.56432697e-47 -8.22923578e-09 0.00000000e+00] [-6.56432697e-47 8.22923578e-09 0.00000000e+00] [ 2.24985615e-09 6.37145157e-31 4.90548597e-31] [-2.24985615e-09 8.22019523e-47 9.81097193e-31] [ 2.24985615e-09 6.37145157e-31 4.90548597e-31] [-2.24985615e-09 -3.18572578e-31 9.81097193e-31] [-2.24985615e-09 8.22019523e-47 -4.90548597e-31] [ 2.24985615e-09 -8.22019523e-47 -9.81097193e-31] [-2.24985615e-09 8.22019523e-47 -5.51867171e-31] [ 2.24985615e-09 -8.22019523e-47 -9.81097193e-31] [ 3.00882359e-48 -3.77195086e-10 -2.50931931e-09] [-3.00882359e-48 3.77195086e-10 -2.50931931e-09] [ 3.00882359e-48 -3.77195086e-10 2.50931931e-09] [-3.00882359e-48 3.77195086e-10 2.50931931e-09] [ 3.00882359e-48 -3.77195086e-10 -2.50931931e-09] [-3.00882359e-48 3.77195086e-10 -2.50931931e-09] [ 3.00882359e-48 -3.77195086e-10 2.50931931e-09] [-3.00882359e-48 3.77195086e-10 2.50931931e-09] [ 1.22122727e-47 -1.53096687e-09 -1.26441066e-09] [-1.22122727e-47 1.53096687e-09 -1.26441066e-09] [ 1.22122727e-47 -1.53096687e-09 1.26441066e-09] [-1.22122727e-47 1.53096687e-09 1.26441066e-09] [ 1.22122727e-47 -1.53096687e-09 -1.26441066e-09] [-1.22122727e-47 1.53096687e-09 -1.26441066e-09] [ 1.22122727e-47 -1.53096687e-09 1.26441066e-09] [-1.22122727e-47 1.53096687e-09 1.26441066e-09] [-3.57554892e-09 3.42459813e-09 9.81097193e-31] [ 3.57554892e-09 -3.42459813e-09 -9.81097193e-31] [ 3.57554892e-09 3.42459813e-09 0.00000000e+00] [-3.57554892e-09 -3.42459813e-09 0.00000000e+00] [-3.57554892e-09 3.42459813e-09 4.90548597e-31] [ 3.57554892e-09 -3.42459813e-09 -4.90548597e-31] [ 3.57554892e-09 3.42459813e-09 0.00000000e+00] [-3.57554892e-09 -3.42459813e-09 0.00000000e+00] [ 2.73711613e-09 1.98184167e-10 0.00000000e+00] [-2.73711613e-09 -1.98184167e-10 0.00000000e+00] [-2.73711613e-09 1.98184167e-10 -4.90548597e-31] [ 2.73711613e-09 -1.98184167e-10 4.90548597e-31] [ 2.73711613e-09 1.98184167e-10 0.00000000e+00] [-2.73711613e-09 -1.98184167e-10 0.00000000e+00] [-2.73711613e-09 1.98184167e-10 4.90548597e-31] [ 2.73711613e-09 -1.98184167e-10 -4.90548597e-31] [-5.52531404e-10 -2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 -2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 -2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 -2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 2.87210163e-09 -9.21494030e-11] [ 5.52531404e-10 2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 -2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 -2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 -2.87210163e-09 -9.21494030e-11] [-5.52531404e-10 2.87210163e-09 9.21494030e-11] [ 5.52531404e-10 -2.87210163e-09 9.21494030e-11] [-3.22748182e-10 1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 -1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 -1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 -1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 -1.63397338e-09 -3.83413470e-10] [ 3.22748182e-10 -1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 -1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 -1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 1.63397338e-09 -3.83413470e-10] [-3.22748182e-10 -1.63397338e-09 3.83413470e-10] [ 3.22748182e-10 1.63397338e-09 3.83413470e-10] [-9.45076651e-10 -2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 -2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 -2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 -2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 2.40662134e-09 -5.75979866e-10] [ 9.45076651e-10 2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 -2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 -2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 -2.40662134e-09 -5.75979866e-10] [-9.45076651e-10 2.40662134e-09 5.75979866e-10] [ 9.45076651e-10 -2.40662134e-09 5.75979866e-10]] stress = [ 2.12416203e-11 -1.51209375e-11 -2.11018517e-11 0.00000000e+00 0.00000000e+00 2.43698035e-49] energy per atom = -4.532831697953911 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0