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 15:56:51 -416.532723 0.286821 BFGS: 1 15:56:52 -416.580124 0.294882 BFGS: 2 15:56:52 -416.640641 0.319739 BFGS: 3 15:56:52 -416.649026 0.319487 BFGS: 4 15:56:52 -416.683616 0.308554 BFGS: 5 15:56:52 -416.693009 0.302735 BFGS: 6 15:56:52 -416.717311 0.287933 BFGS: 7 15:56:52 -416.737871 0.274411 BFGS: 8 15:56:52 -416.756461 0.261517 BFGS: 9 15:56:52 -416.774084 0.248616 BFGS: 10 15:56:52 -416.791332 0.235334 BFGS: 11 15:56:52 -416.808442 0.221524 BFGS: 12 15:56:52 -416.825400 0.207167 BFGS: 13 15:56:53 -416.842045 0.192301 BFGS: 14 15:56:53 -416.858145 0.176980 BFGS: 15 15:56:53 -416.873440 0.161265 BFGS: 16 15:56:53 -416.887670 0.145208 BFGS: 17 15:56:53 -416.900587 0.128860 BFGS: 18 15:56:53 -416.911971 0.112267 BFGS: 19 15:56:53 -416.921651 0.095484 BFGS: 20 15:56:53 -416.929564 0.078599 BFGS: 21 15:56:53 -416.935412 0.074020 BFGS: 22 15:56:53 -416.939755 0.066730 BFGS: 23 15:56:53 -416.945148 0.065216 BFGS: 24 15:56:53 -416.948321 0.070502 BFGS: 25 15:56:53 -416.951423 0.073805 BFGS: 26 15:56:53 -416.954724 0.071528 BFGS: 27 15:56:53 -416.958002 0.067011 BFGS: 28 15:56:53 -416.960467 0.075691 BFGS: 29 15:56:54 -416.962409 0.080110 BFGS: 30 15:56:54 -416.964255 0.080121 BFGS: 31 15:56:54 -416.965889 0.076528 BFGS: 32 15:56:54 -416.966934 0.072782 BFGS: 33 15:56:54 -416.967533 0.071678 BFGS: 34 15:56:54 -416.968041 0.072897 BFGS: 35 15:56:54 -416.968717 0.076112 BFGS: 36 15:56:54 -416.969760 0.080882 BFGS: 37 15:56:55 -416.971508 0.086048 BFGS: 38 15:56:55 -416.973968 0.088209 BFGS: 39 15:56:55 -416.977050 0.085919 BFGS: 40 15:56:55 -416.980186 0.079915 BFGS: 41 15:56:56 -416.983038 0.072016 BFGS: 42 15:56:56 -416.985641 0.069714 BFGS: 43 15:56:56 -416.988052 0.075175 BFGS: 44 15:56:56 -416.990365 0.077625 BFGS: 45 15:56:56 -416.992681 0.077228 BFGS: 46 15:56:56 -416.995079 0.074244 BFGS: 47 15:56:57 -416.997602 0.068964 BFGS: 48 15:56:57 -417.000255 0.061664 BFGS: 49 15:56:57 -417.003016 0.052585 BFGS: 50 15:56:57 -417.005841 0.047289 BFGS: 51 15:56:57 -417.008663 0.050960 BFGS: 52 15:56:57 -417.011391 0.053176 BFGS: 53 15:56:58 -417.013760 0.052399 BFGS: 54 15:56:58 -417.015726 0.047619 BFGS: 55 15:56:58 -417.017219 0.036070 BFGS: 56 15:56:58 -417.017915 0.024342 BFGS: 57 15:56:58 -417.018569 0.015928 BFGS: 58 15:56:59 -417.018905 0.013232 BFGS: 59 15:56:59 -417.019118 0.010942 BFGS: 60 15:56:59 -417.019317 0.009257 BFGS: 61 15:56:59 -417.019502 0.008825 BFGS: 62 15:56:59 -417.019623 0.008403 BFGS: 63 15:56:59 -417.019691 0.008399 BFGS: 64 15:57:00 -417.019734 0.009302 BFGS: 65 15:57:00 -417.019764 0.009960 BFGS: 66 15:57:00 -417.019790 0.010211 BFGS: 67 15:57:00 -417.019824 0.010094 BFGS: 68 15:57:00 -417.019872 0.009520 BFGS: 69 15:57:00 -417.019921 0.008625 BFGS: 70 15:57:01 -417.019949 0.008032 BFGS: 71 15:57:01 -417.019958 0.007963 BFGS: 72 15:57:01 -417.019963 0.008070 BFGS: 73 15:57:01 -417.019972 0.008268 BFGS: 74 15:57:01 -417.019984 0.008485 BFGS: 75 15:57:01 -417.020004 0.008602 BFGS: 76 15:57:02 -417.020036 0.008449 BFGS: 77 15:57:02 -417.020092 0.007764 BFGS: 78 15:57:02 -417.020188 0.007828 BFGS: 79 15:57:02 -417.020324 0.007719 BFGS: 80 15:57:02 -417.020446 0.006376 BFGS: 81 15:57:02 -417.020501 0.004649 BFGS: 82 15:57:02 -417.020513 0.002287 BFGS: 83 15:57:02 -417.020515 0.000790 BFGS: 84 15:57:02 -417.020516 0.000281 BFGS: 85 15:57:02 -417.020516 0.000143 BFGS: 86 15:57:02 -417.020516 0.000070 BFGS: 87 15:57:03 -417.020516 0.000030 BFGS: 88 15:57:03 -417.020516 0.000010 BFGS: 89 15:57:03 -417.020516 0.000003 BFGS: 90 15:57:03 -417.020516 0.000001 BFGS: 91 15:57:03 -417.020516 0.000001 BFGS: 92 15:57:03 -417.020516 0.000000 BFGS: 93 15:57:03 -417.020516 0.000000 BFGS: 94 15:57:03 -417.020516 0.000000 BFGS: 95 15:57:03 -417.020516 0.000000 BFGS: 96 15:57:03 -417.020516 0.000000 Minimization converged after 96 steps. Maximum force component: 8.229249651506289e-09 eV/Angstrom Maximum stress component: 2.1241480960236834e-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 = [[1.20840389e-35 1.44071093e-01 2.50000000e-01] [1.70231081e-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 3.85124023e-36] [6.01992009e-01 1.38122874e-16 5.00000000e-01] [8.98007991e-01 5.00000000e-01 4.83751303e-36] [1.01992009e-01 5.00000000e-01 5.00000000e-01] [6.01992009e-01 1.38122874e-16 1.91534407e-38] [3.98007991e-01 1.38122874e-16 5.00000000e-01] [1.01992009e-01 5.00000000e-01 6.05425508e-37] [8.98007991e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53132322e-01 5.59415041e-01] [1.75048943e-37 2.46867678e-01 5.94150415e-02] [0.00000000e+00 7.53132322e-01 9.40584959e-01] [1.44252769e-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] [0.00000000e+00 5.81169604e-01 6.29641693e-01] [0.00000000e+00 4.18830396e-01 1.29641693e-01] [0.00000000e+00 5.81169604e-01 8.70358307e-01] [0.00000000e+00 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([[16.47000212591394, 2.8392154769576624e-37, 0.0], [1.4925840200365982e-36, 12.922839045757412, 0.0], [0.0, 0.0, 9.949507568262348]]) forces = [[-9.50475858e-46 -8.22924965e-09 0.00000000e+00] [ 4.06016900e-31 8.22924965e-09 0.00000000e+00] [-9.50475858e-46 -8.22924965e-09 0.00000000e+00] [ 9.50475858e-46 8.22924965e-09 0.00000000e+00] [ 2.24986400e-09 3.87847472e-47 0.00000000e+00] [-2.24986400e-09 -3.18572578e-31 4.90548597e-31] [ 2.24986400e-09 3.87847472e-47 0.00000000e+00] [-2.24986400e-09 -3.87847472e-47 4.90548597e-31] [-2.24986400e-09 -3.87847472e-47 -4.90548597e-31] [ 2.24986400e-09 3.18572578e-31 0.00000000e+00] [-2.24986400e-09 -3.87847472e-47 -2.45274298e-31] [ 2.24986400e-09 3.87847472e-47 0.00000000e+00] [-4.35667135e-47 -3.77201966e-10 -2.50931949e-09] [ 4.35667135e-47 3.77201966e-10 -2.50931949e-09] [-4.35667135e-47 -3.77201966e-10 2.50931949e-09] [ 4.35667135e-47 3.77201966e-10 2.50931949e-09] [ 2.03008450e-31 -3.77201966e-10 -2.50931949e-09] [-2.03008450e-31 3.77201966e-10 -2.50931949e-09] [-4.35667135e-47 -3.77201966e-10 2.50931949e-09] [ 4.35667135e-47 3.77201966e-10 2.50931949e-09] [-1.76825765e-46 -1.53096299e-09 -1.26441518e-09] [ 1.76825765e-46 1.53096299e-09 -1.26441518e-09] [-1.76825765e-46 -1.53096299e-09 1.26441518e-09] [ 1.76825765e-46 1.53096299e-09 1.26441518e-09] [-1.76825765e-46 -1.53096299e-09 -1.26441518e-09] [ 1.76825765e-46 1.53096299e-09 -1.26441518e-09] [-1.76825765e-46 -1.53096299e-09 1.26441518e-09] [ 1.76825765e-46 1.53096299e-09 1.26441518e-09] [-3.57555114e-09 3.42463181e-09 0.00000000e+00] [ 3.57555114e-09 -3.42463181e-09 -2.45274298e-31] [ 3.57555114e-09 3.42463181e-09 0.00000000e+00] [-3.57555114e-09 -3.42463181e-09 -2.45274298e-31] [-3.57555114e-09 3.42463181e-09 0.00000000e+00] [ 3.57555114e-09 -3.42463181e-09 -2.45274298e-31] [ 3.57555114e-09 3.42463181e-09 0.00000000e+00] [-3.57555114e-09 -3.42463181e-09 -2.45274298e-31] [ 2.73712560e-09 1.98142513e-10 0.00000000e+00] [-2.73712560e-09 -1.98142513e-10 -2.45274298e-31] [-2.73712560e-09 1.98142513e-10 0.00000000e+00] [ 2.73712560e-09 -1.98142513e-10 3.67911448e-31] [ 2.73712560e-09 1.98142513e-10 0.00000000e+00] [-2.73712560e-09 -1.98142513e-10 -1.22637149e-31] [-2.73712560e-09 1.98142513e-10 0.00000000e+00] [ 2.73712560e-09 -1.98142513e-10 -3.67911448e-31] [-5.52545299e-10 -2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 -2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 -2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 -2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 2.87209514e-09 -9.21337572e-11] [ 5.52545299e-10 2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 -2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 -2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 -2.87209514e-09 -9.21337572e-11] [-5.52545299e-10 2.87209514e-09 9.21337572e-11] [ 5.52545299e-10 -2.87209514e-09 9.21337572e-11] [-3.22747198e-10 1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 -1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 -1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 -1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 -1.63397882e-09 -3.83399170e-10] [ 3.22747198e-10 -1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 -1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 -1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 1.63397882e-09 -3.83399170e-10] [-3.22747198e-10 -1.63397882e-09 3.83399170e-10] [ 3.22747198e-10 1.63397882e-09 3.83399170e-10] [-9.45078866e-10 -2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 -2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 -2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 -2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 2.40660239e-09 -5.75961169e-10] [ 9.45078866e-10 2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 -2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 -2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 -2.40660239e-09 -5.75961169e-10] [-9.45078866e-10 2.40660239e-09 5.75961169e-10] [ 9.45078866e-10 -2.40660239e-09 5.75961169e-10]] stress = [ 2.12414810e-11 -1.51214601e-11 -2.11019199e-11 0.00000000e+00 0.00000000e+00 4.63296326e-34] energy per atom = -4.532831697953913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0