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: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_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 11:04:27 -492.503121 0.410085 BFGS: 1 11:09:36 -492.560023 0.363965 BFGS: 2 11:13:37 -492.669765 0.151394 BFGS: 3 11:17:09 -492.676531 0.153144 BFGS: 4 11:21:06 -492.697775 0.159812 BFGS: 5 11:24:37 -492.701153 0.160110 BFGS: 6 11:28:13 -492.705342 0.159296 BFGS: 7 11:32:12 -492.710818 0.157319 BFGS: 8 11:35:56 -492.716348 0.154375 BFGS: 9 11:39:58 -492.720051 0.151548 BFGS: 10 11:43:55 -492.723009 0.148513 BFGS: 11 11:48:02 -492.726111 0.144481 BFGS: 12 11:51:43 -492.729229 0.139695 BFGS: 13 11:55:30 -492.732396 0.134635 BFGS: 14 11:59:25 -492.736418 0.128639 BFGS: 15 12:03:29 -492.741728 0.121644 BFGS: 16 12:07:21 -492.747220 0.115185 BFGS: 17 12:11:15 -492.752644 0.108920 BFGS: 18 12:15:07 -492.757556 0.102576 BFGS: 19 12:18:47 -492.761682 0.095926 BFGS: 20 12:21:32 -492.765098 0.088778 BFGS: 21 12:24:08 -492.768251 0.080976 BFGS: 22 12:26:46 -492.771684 0.077921 BFGS: 23 12:29:38 -492.775661 0.072999 BFGS: 24 12:32:15 -492.780087 0.057370 BFGS: 25 12:34:55 -492.784635 0.059173 BFGS: 26 12:37:35 -492.789058 0.062487 BFGS: 27 12:40:05 -492.793555 0.073093 BFGS: 28 12:42:41 -492.798239 0.085496 BFGS: 29 12:45:29 -492.802857 0.084171 BFGS: 30 12:48:13 -492.807087 0.072570 BFGS: 31 12:50:41 -492.810671 0.062560 BFGS: 32 12:53:13 -492.813488 0.064867 BFGS: 33 12:55:36 -492.815610 0.065989 BFGS: 34 12:57:59 -492.817097 0.065171 BFGS: 35 13:00:11 -492.818684 0.062400 BFGS: 36 13:01:49 -492.820040 0.058550 BFGS: 37 13:03:21 -492.820903 0.055700 BFGS: 38 13:04:46 -492.821566 0.054006 BFGS: 39 13:06:14 -492.822322 0.052735 BFGS: 40 13:07:31 -492.823258 0.051413 BFGS: 41 13:08:57 -492.824186 0.049819 BFGS: 42 13:10:22 -492.824953 0.047816 BFGS: 43 13:11:40 -492.825645 0.045169 BFGS: 44 13:13:08 -492.826438 0.041357 BFGS: 45 13:14:33 -492.827361 0.036342 BFGS: 46 13:15:56 -492.828227 0.031547 BFGS: 47 13:17:08 -492.828866 0.028649 BFGS: 48 13:18:25 -492.829365 0.027353 BFGS: 49 13:19:38 -492.829861 0.026446 BFGS: 50 13:20:52 -492.830364 0.032204 BFGS: 51 13:22:03 -492.830850 0.032674 BFGS: 52 13:23:10 -492.831368 0.023195 BFGS: 53 13:24:30 -492.831990 0.018464 BFGS: 54 13:25:51 -492.832665 0.017929 BFGS: 55 13:27:13 -492.833207 0.031074 BFGS: 56 13:28:36 -492.833534 0.028913 BFGS: 57 13:29:51 -492.833744 0.018182 BFGS: 58 13:31:04 -492.833914 0.009495 BFGS: 59 13:32:29 -492.834028 0.008895 BFGS: 60 13:39:05 -492.834086 0.006533 BFGS: 61 13:40:04 -492.834121 0.006877 BFGS: 62 13:41:06 -492.834154 0.005220 BFGS: 63 13:42:11 -492.834186 0.006303 BFGS: 64 13:43:11 -492.834210 0.007304 BFGS: 65 13:44:09 -492.834228 0.005673 BFGS: 66 13:45:04 -492.834243 0.004327 BFGS: 67 13:46:05 -492.834253 0.004181 BFGS: 68 13:47:04 -492.834258 0.004020 BFGS: 69 13:48:04 -492.834261 0.003906 BFGS: 70 13:49:00 -492.834265 0.003799 BFGS: 71 13:50:00 -492.834269 0.003695 BFGS: 72 13:50:57 -492.834274 0.003625 BFGS: 73 13:52:01 -492.834279 0.003593 BFGS: 74 13:53:00 -492.834285 0.003561 BFGS: 75 13:54:01 -492.834292 0.003471 BFGS: 76 13:55:02 -492.834298 0.003285 BFGS: 77 13:56:00 -492.834303 0.003067 BFGS: 78 13:57:02 -492.834305 0.002902 BFGS: 79 13:57:55 -492.834307 0.002753 BFGS: 80 13:58:52 -492.834311 0.002685 BFGS: 81 13:59:50 -492.834315 0.002573 BFGS: 82 14:00:47 -492.834321 0.002548 BFGS: 83 14:01:39 -492.834329 0.003319 BFGS: 84 14:02:36 -492.834341 0.003717 BFGS: 85 14:03:32 -492.834360 0.004551 BFGS: 86 14:04:29 -492.834383 0.004778 BFGS: 87 14:05:26 -492.834398 0.003250 BFGS: 88 14:06:28 -492.834403 0.001470 BFGS: 89 14:07:28 -492.834404 0.000780 BFGS: 90 14:08:32 -492.834405 0.000444 BFGS: 91 14:09:35 -492.834405 0.000207 BFGS: 92 14:10:39 -492.834405 0.000091 BFGS: 93 14:11:42 -492.834405 0.000061 BFGS: 94 14:12:49 -492.834405 0.000033 BFGS: 95 14:13:54 -492.834405 0.000009 BFGS: 96 14:15:00 -492.834405 0.000002 BFGS: 97 14:16:11 -492.834405 0.000000 BFGS: 98 14:17:33 -492.834405 0.000000 BFGS: 99 14:18:47 -492.834405 0.000000 BFGS: 100 14:20:10 -492.834405 0.000000 BFGS: 101 14:21:36 -492.834405 0.000000 BFGS: 102 14:22:56 -492.834405 0.000000 BFGS: 103 14:24:18 -492.834405 0.000000 BFGS: 104 14:25:42 -492.834405 0.000000 BFGS: 105 14:26:57 -492.834405 0.000000 Minimization converged after 105 steps. Maximum force component: 7.960673806458091e-09 eV/Angstrom Maximum stress component: 5.153188838364111e-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 = [[1.81055517e-35 1.46633687e-01 2.50000000e-01] [1.77472498e-35 8.53366313e-01 7.50000000e-01] [5.00000000e-01 6.46633687e-01 2.50000000e-01] [5.00000000e-01 3.53366313e-01 7.50000000e-01] [4.01591084e-01 1.38122874e-16 4.80510165e-36] [5.98408916e-01 1.38122874e-16 5.00000000e-01] [9.01591084e-01 5.00000000e-01 3.90459999e-36] [9.84089162e-02 5.00000000e-01 5.00000000e-01] [5.98408916e-01 1.38122874e-16 0.00000000e+00] [4.01591084e-01 1.38122874e-16 5.00000000e-01] [9.84089162e-02 5.00000000e-01 0.00000000e+00] [9.01591084e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.50403472e-01 5.59749965e-01] [0.00000000e+00 2.49596528e-01 5.97499649e-02] [5.82145275e-37 7.50403472e-01 9.40250035e-01] [4.87002729e-37 2.49596528e-01 4.40250035e-01] [5.00000000e-01 2.50403472e-01 5.59749965e-01] [5.00000000e-01 7.49596528e-01 5.97499649e-02] [5.00000000e-01 2.50403472e-01 9.40250035e-01] [5.00000000e-01 7.49596528e-01 4.40250035e-01] [0.00000000e+00 5.78105821e-01 6.31588183e-01] [4.86741582e-39 4.21894179e-01 1.31588183e-01] [0.00000000e+00 5.78105821e-01 8.68411817e-01] [0.00000000e+00 4.21894179e-01 3.68411817e-01] [5.00000000e-01 7.81058208e-02 6.31588183e-01] [5.00000000e-01 9.21894179e-01 1.31588183e-01] [5.00000000e-01 7.81058208e-02 8.68411817e-01] [5.00000000e-01 9.21894179e-01 3.68411817e-01] [1.17239379e-01 4.48350075e-02 2.50000000e-01] [8.82760621e-01 9.55164992e-01 7.50000000e-01] [8.82760621e-01 4.48350075e-02 2.50000000e-01] [1.17239379e-01 9.55164992e-01 7.50000000e-01] [6.17239379e-01 5.44835008e-01 2.50000000e-01] [3.82760621e-01 4.55164992e-01 7.50000000e-01] [3.82760621e-01 5.44835008e-01 2.50000000e-01] [6.17239379e-01 4.55164992e-01 7.50000000e-01] [4.27698924e-01 3.70685520e-01 2.50000000e-01] [5.72301076e-01 6.29314480e-01 7.50000000e-01] [5.72301076e-01 3.70685520e-01 2.50000000e-01] [4.27698924e-01 6.29314480e-01 7.50000000e-01] [9.27698924e-01 8.70685520e-01 2.50000000e-01] [7.23010758e-02 1.29314480e-01 7.50000000e-01] [7.23010758e-02 8.70685520e-01 2.50000000e-01] [9.27698924e-01 1.29314480e-01 7.50000000e-01] [6.20053977e-01 2.88293029e-01 4.39696031e-01] [3.79946023e-01 7.11706971e-01 9.39696031e-01] [3.79946023e-01 2.88293029e-01 6.03039686e-02] [6.20053977e-01 7.11706971e-01 5.60303969e-01] [1.20053977e-01 7.88293029e-01 4.39696031e-01] [8.79946023e-01 2.11706971e-01 9.39696031e-01] [8.79946023e-01 7.88293029e-01 6.03039686e-02] [1.20053977e-01 2.11706971e-01 5.60303969e-01] [3.79946023e-01 7.11706971e-01 5.60303969e-01] [6.20053977e-01 2.88293029e-01 6.03039686e-02] [6.20053977e-01 7.11706971e-01 9.39696031e-01] [3.79946023e-01 2.88293029e-01 4.39696031e-01] [8.79946023e-01 2.11706971e-01 5.60303969e-01] [1.20053977e-01 7.88293029e-01 6.03039686e-02] [1.20053977e-01 2.11706971e-01 9.39696031e-01] [8.79946023e-01 7.88293029e-01 4.39696031e-01] [6.74408845e-01 1.24857733e-01 3.71869959e-01] [3.25591155e-01 8.75142267e-01 8.71869959e-01] [3.25591155e-01 1.24857733e-01 1.28130041e-01] [6.74408845e-01 8.75142267e-01 6.28130041e-01] [1.74408845e-01 6.24857733e-01 3.71869959e-01] [8.25591155e-01 3.75142267e-01 8.71869959e-01] [8.25591155e-01 6.24857733e-01 1.28130041e-01] [1.74408845e-01 3.75142267e-01 6.28130041e-01] [3.25591155e-01 8.75142267e-01 6.28130041e-01] [6.74408845e-01 1.24857733e-01 1.28130041e-01] [6.74408845e-01 8.75142267e-01 8.71869959e-01] [3.25591155e-01 1.24857733e-01 3.71869959e-01] [8.25591155e-01 3.75142267e-01 6.28130041e-01] [1.74408845e-01 6.24857733e-01 1.28130041e-01] [1.74408845e-01 3.75142267e-01 8.71869959e-01] [8.25591155e-01 6.24857733e-01 3.71869959e-01] [8.06283351e-01 8.01541541e-02 4.40127395e-01] [1.93716649e-01 9.19845846e-01 9.40127395e-01] [1.93716649e-01 8.01541541e-02 5.98726055e-02] [8.06283351e-01 9.19845846e-01 5.59872605e-01] [3.06283351e-01 5.80154154e-01 4.40127395e-01] [6.93716649e-01 4.19845846e-01 9.40127395e-01] [6.93716649e-01 5.80154154e-01 5.98726055e-02] [3.06283351e-01 4.19845846e-01 5.59872605e-01] [1.93716649e-01 9.19845846e-01 5.59872605e-01] [8.06283351e-01 8.01541541e-02 5.98726055e-02] [8.06283351e-01 9.19845846e-01 9.40127395e-01] [1.93716649e-01 8.01541541e-02 4.40127395e-01] [6.93716649e-01 4.19845846e-01 5.59872605e-01] [3.06283351e-01 5.80154154e-01 5.98726055e-02] [3.06283351e-01 4.19845846e-01 9.40127395e-01] [6.93716649e-01 5.80154154e-01 4.40127395e-01]] cellpar = Cell([[16.561466207665564, 3.9698694194480325e-38, 0.0], [5.442577924852299e-37, 12.860801173471755, 0.0], [0.0, 0.0, 10.099351312873308]]) forces = [[-4.08271663e-31 -1.99442687e-09 0.00000000e+00] [ 4.08271663e-31 1.99442687e-09 0.00000000e+00] [-8.44023906e-47 -1.99442687e-09 -1.24484116e-31] [ 8.44023906e-47 1.99442687e-09 1.24484116e-31] [-2.42561097e-09 -3.76488832e-31 2.48968232e-31] [ 2.42561097e-09 3.17043227e-31 -1.86726174e-31] [-2.42561097e-09 1.98152017e-31 2.48968232e-31] [ 2.42561097e-09 3.66581231e-31 -2.02286688e-31] [ 2.42561097e-09 -6.34086453e-31 -4.35694406e-31] [-2.42561097e-09 3.17043227e-31 2.48968232e-31] [ 2.42561097e-09 -6.34086453e-31 2.48968232e-31] [-2.42561097e-09 3.17043227e-31 2.48968232e-31] [ 2.04135832e-31 -2.43410725e-09 8.27892580e-10] [-3.06203747e-31 2.43410725e-09 8.27892580e-10] [-3.06203747e-31 -2.43410725e-09 -8.27892580e-10] [-4.08271663e-31 2.43410725e-09 -8.27892580e-10] [-1.03009277e-46 -2.43410725e-09 8.27892580e-10] [ 1.03009277e-46 2.43410725e-09 8.27892580e-10] [-4.08271663e-31 -2.43410725e-09 -8.27892580e-10] [ 1.03009277e-46 2.43410725e-09 -8.27892580e-10] [ 1.63340597e-46 3.85973516e-09 4.78921703e-09] [-1.63340597e-46 -3.85973516e-09 4.78921703e-09] [-8.16543327e-31 3.85973516e-09 -4.78921703e-09] [ 8.16543327e-31 -3.85973516e-09 -4.78921703e-09] [ 1.63340597e-46 3.85973516e-09 4.78921703e-09] [-1.63340597e-46 -3.85973516e-09 4.78921703e-09] [-8.16543327e-31 3.85973516e-09 -4.78921703e-09] [ 8.16543327e-31 -3.85973516e-09 -4.78921703e-09] [-3.01083486e-09 -1.92776948e-09 0.00000000e+00] [ 3.01083486e-09 1.92776948e-09 -2.48968232e-31] [ 3.01083486e-09 -1.92776948e-09 0.00000000e+00] [-3.01083486e-09 1.92776948e-09 0.00000000e+00] [-3.01083486e-09 -1.92776948e-09 0.00000000e+00] [ 3.01083486e-09 1.92776948e-09 -6.22420580e-32] [ 3.01083486e-09 -1.92776948e-09 0.00000000e+00] [-3.01083486e-09 1.92776948e-09 0.00000000e+00] [-7.96067381e-09 -2.73647264e-10 -4.97936464e-31] [ 7.96067381e-09 2.73647264e-10 7.46904696e-31] [ 7.96067381e-09 -2.73647264e-10 -7.46904696e-31] [-7.96067381e-09 2.73647264e-10 4.97936464e-31] [-7.96067381e-09 -2.73647264e-10 7.46904696e-31] [ 7.96067381e-09 2.73647264e-10 -4.97936464e-31] [ 7.96067381e-09 -2.73647264e-10 5.60178522e-31] [-7.96067381e-09 2.73647264e-10 -7.46904696e-31] [-4.98975361e-10 1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 -1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 1.71208337e-09 3.23543433e-09] [-4.98975361e-10 -1.71208337e-09 3.23543433e-09] [-4.98975361e-10 1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 -1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 1.71208337e-09 3.23543433e-09] [-4.98975361e-10 -1.71208337e-09 3.23543433e-09] [ 4.98975361e-10 -1.71208337e-09 3.23543433e-09] [-4.98975361e-10 1.71208337e-09 3.23543433e-09] [-4.98975361e-10 -1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 -1.71208337e-09 3.23543433e-09] [-4.98975361e-10 1.71208337e-09 3.23543433e-09] [-4.98975361e-10 -1.71208337e-09 -3.23543433e-09] [ 4.98975361e-10 1.71208337e-09 -3.23543433e-09] [ 1.04770535e-09 -4.74775838e-10 3.28316841e-10] [-1.04770535e-09 4.74775838e-10 3.28316841e-10] [-1.04770535e-09 -4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 -4.74775838e-10 3.28316841e-10] [-1.04770535e-09 4.74775838e-10 3.28316841e-10] [-1.04770535e-09 -4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 4.74775838e-10 -3.28316841e-10] [-1.04770535e-09 4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 -4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 4.74775838e-10 3.28316841e-10] [-1.04770535e-09 -4.74775838e-10 3.28316841e-10] [-1.04770535e-09 4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 -4.74775838e-10 -3.28316841e-10] [ 1.04770535e-09 4.74775838e-10 3.28316841e-10] [-1.04770535e-09 -4.74775838e-10 3.28316841e-10] [-1.62873676e-09 -4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 -4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 -4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 -4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 4.42399636e-10 -6.98889952e-10] [ 1.62873676e-09 4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 -4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 -4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 -4.42399636e-10 -6.98889952e-10] [-1.62873676e-09 4.42399636e-10 6.98889952e-10] [ 1.62873676e-09 -4.42399636e-10 6.98889952e-10]] stress = [-2.19045996e-11 5.15318884e-11 -2.53010095e-12 0.00000000e+00 0.00000000e+00 9.25920363e-34] energy per atom = -3.256754718058309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0