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 16:33:41 -492.503121 0.4101 BFGS: 1 16:35:42 -492.560023 0.3640 BFGS: 2 16:37:36 -492.669765 0.1514 BFGS: 3 16:39:27 -492.676531 0.1531 BFGS: 4 16:41:26 -492.697775 0.1598 BFGS: 5 16:43:21 -492.701153 0.1601 BFGS: 6 16:45:14 -492.705342 0.1593 BFGS: 7 16:47:08 -492.710818 0.1573 BFGS: 8 16:49:01 -492.716348 0.1544 BFGS: 9 16:50:54 -492.720051 0.1515 BFGS: 10 16:52:43 -492.723009 0.1485 BFGS: 11 16:54:28 -492.726111 0.1445 BFGS: 12 16:56:17 -492.729229 0.1397 BFGS: 13 16:58:04 -492.732396 0.1346 BFGS: 14 16:59:52 -492.736418 0.1286 BFGS: 15 17:01:43 -492.741728 0.1216 BFGS: 16 17:03:33 -492.747220 0.1152 BFGS: 17 17:05:22 -492.752644 0.1089 BFGS: 18 17:07:09 -492.757556 0.1026 BFGS: 19 17:08:55 -492.761682 0.0959 BFGS: 20 17:10:43 -492.765098 0.0888 BFGS: 21 17:12:27 -492.768251 0.0810 BFGS: 22 17:14:14 -492.771684 0.0779 BFGS: 23 17:15:58 -492.775661 0.0730 BFGS: 24 17:17:45 -492.780087 0.0574 BFGS: 25 17:19:35 -492.784635 0.0592 BFGS: 26 17:21:22 -492.789058 0.0625 BFGS: 27 17:23:12 -492.793555 0.0731 BFGS: 28 17:25:00 -492.798239 0.0855 BFGS: 29 17:26:53 -492.802857 0.0842 BFGS: 30 17:28:46 -492.807087 0.0726 BFGS: 31 17:30:36 -492.810671 0.0626 BFGS: 32 17:32:24 -492.813488 0.0649 BFGS: 33 17:34:09 -492.815610 0.0660 BFGS: 34 17:35:56 -492.817097 0.0652 BFGS: 35 17:37:44 -492.818684 0.0624 BFGS: 36 17:39:30 -492.820040 0.0585 BFGS: 37 17:41:19 -492.820903 0.0557 BFGS: 38 17:43:03 -492.821566 0.0540 BFGS: 39 17:44:48 -492.822322 0.0527 BFGS: 40 17:46:33 -492.823258 0.0514 BFGS: 41 17:48:13 -492.824186 0.0498 BFGS: 42 17:49:52 -492.824953 0.0478 BFGS: 43 17:51:37 -492.825645 0.0452 BFGS: 44 17:53:19 -492.826438 0.0414 BFGS: 45 17:55:00 -492.827361 0.0363 BFGS: 46 17:56:45 -492.828227 0.0315 BFGS: 47 17:58:28 -492.828866 0.0286 BFGS: 48 18:00:11 -492.829365 0.0274 BFGS: 49 18:01:56 -492.829861 0.0264 BFGS: 50 18:03:39 -492.830364 0.0322 BFGS: 51 18:05:25 -492.830850 0.0327 BFGS: 52 18:07:08 -492.831368 0.0232 BFGS: 53 18:08:50 -492.831990 0.0185 BFGS: 54 18:10:37 -492.832665 0.0179 BFGS: 55 18:12:21 -492.833207 0.0311 BFGS: 56 18:14:05 -492.833534 0.0289 BFGS: 57 18:15:44 -492.833744 0.0182 BFGS: 58 18:17:21 -492.833914 0.0095 BFGS: 59 18:19:00 -492.834028 0.0089 BFGS: 60 18:20:39 -492.834086 0.0065 BFGS: 61 18:22:18 -492.834121 0.0069 BFGS: 62 18:23:56 -492.834154 0.0052 BFGS: 63 18:25:35 -492.834186 0.0063 BFGS: 64 18:27:15 -492.834210 0.0073 BFGS: 65 18:28:50 -492.834228 0.0057 BFGS: 66 18:30:30 -492.834243 0.0043 BFGS: 67 18:32:11 -492.834253 0.0042 BFGS: 68 18:33:54 -492.834258 0.0040 BFGS: 69 18:35:38 -492.834261 0.0039 BFGS: 70 18:37:23 -492.834265 0.0038 BFGS: 71 18:39:05 -492.834269 0.0037 BFGS: 72 18:40:47 -492.834274 0.0036 BFGS: 73 18:42:26 -492.834279 0.0036 BFGS: 74 18:44:06 -492.834285 0.0036 BFGS: 75 18:45:44 -492.834292 0.0035 BFGS: 76 18:47:24 -492.834298 0.0033 BFGS: 77 18:49:00 -492.834303 0.0031 BFGS: 78 18:50:39 -492.834305 0.0029 BFGS: 79 18:52:21 -492.834307 0.0028 BFGS: 80 18:54:05 -492.834311 0.0027 BFGS: 81 18:55:52 -492.834315 0.0026 BFGS: 82 18:57:37 -492.834321 0.0025 BFGS: 83 18:59:19 -492.834329 0.0033 BFGS: 84 19:00:58 -492.834341 0.0037 BFGS: 85 19:02:39 -492.834360 0.0046 BFGS: 86 19:04:24 -492.834383 0.0048 BFGS: 87 19:06:08 -492.834398 0.0033 BFGS: 88 19:07:49 -492.834403 0.0015 BFGS: 89 19:09:30 -492.834404 0.0008 BFGS: 90 19:11:08 -492.834405 0.0004 BFGS: 91 19:12:47 -492.834405 0.0002 BFGS: 92 19:14:29 -492.834405 0.0001 BFGS: 93 19:16:12 -492.834405 0.0001 BFGS: 94 19:17:51 -492.834405 0.0000 BFGS: 95 19:19:35 -492.834405 0.0000 BFGS: 96 19:21:14 -492.834405 0.0000 BFGS: 97 19:22:56 -492.834405 0.0000 BFGS: 98 19:24:36 -492.834405 0.0000 BFGS: 99 19:26:17 -492.834405 0.0000 BFGS: 100 19:28:04 -492.834405 0.0000 BFGS: 101 19:29:49 -492.834405 0.0000 BFGS: 102 19:31:32 -492.834405 0.0000 BFGS: 103 19:33:15 -492.834405 0.0000 BFGS: 104 19:34:57 -492.834405 0.0000 BFGS: 105 19:36:38 -492.834405 0.0000 Minimization converged after 105 steps. Maximum force component: 7.960667976967283e-09 eV/Angstrom Maximum stress component: 5.1531181094007085e-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 = [[0.00000000e+00 1.46633687e-01 2.50000000e-01] [2.65788490e-37 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 5.57089904e-37] [5.98408916e-01 1.38122874e-16 5.00000000e-01] [9.01591084e-01 5.00000000e-01 4.90555474e-37] [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] [7.15582152e-37 7.50403472e-01 5.59749965e-01] [4.64136586e-37 2.49596528e-01 5.97499649e-02] [0.00000000e+00 7.50403472e-01 9.40250035e-01] [5.32111422e-39 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] [7.35739248e-37 5.78105821e-01 6.31588183e-01] [0.00000000e+00 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([[16.56146620766556, 9.934579995056681e-37, 0.0], [2.344635617706126e-37, 12.860801173471753, 0.0], [0.0, 0.0, 10.099351312873306]]) forces = [[-1.22481499e-30 -1.99436206e-09 1.24484116e-31] [ 4.08271663e-31 1.99436206e-09 0.00000000e+00] [ 8.16543327e-31 -1.99436206e-09 2.48968232e-31] [-1.22481499e-30 1.99436206e-09 -2.48968232e-31] [-2.42567700e-09 -1.58521613e-30 0.00000000e+00] [ 2.42567700e-09 6.34086453e-31 1.24484116e-31] [-2.42567700e-09 -1.42669452e-30 0.00000000e+00] [ 2.42567700e-09 5.15195243e-31 -1.24484116e-31] [ 2.42567700e-09 1.58521613e-30 0.00000000e+00] [-2.42567700e-09 6.34086453e-31 0.00000000e+00] [ 2.42567700e-09 1.58521613e-30 0.00000000e+00] [-2.42567700e-09 7.52977663e-31 0.00000000e+00] [-4.08271663e-31 -2.43410387e-09 8.27861707e-10] [-7.65509369e-31 2.43410387e-09 8.27861707e-10] [ 4.08271663e-31 -2.43410387e-09 -8.27861707e-10] [ 4.08271663e-31 2.43410387e-09 -8.27861707e-10] [ 2.04135832e-31 -2.43410387e-09 8.27861707e-10] [-4.08271663e-31 2.43410387e-09 8.27861707e-10] [ 4.08271663e-31 -2.43410387e-09 -8.27861707e-10] [ 2.04135832e-31 2.43410387e-09 -8.27861707e-10] [ 1.02067916e-31 3.85975857e-09 4.78922040e-09] [ 4.08271663e-31 -3.85975857e-09 4.78922040e-09] [ 4.08271663e-31 3.85975857e-09 -4.78922040e-09] [ 2.04135832e-31 -3.85975857e-09 -4.78922040e-09] [ 4.33788642e-31 3.85975857e-09 4.78922040e-09] [ 1.02067916e-31 -3.85975857e-09 4.78922040e-09] [ 8.16543327e-31 3.85975857e-09 -4.78922040e-09] [-5.23098069e-31 -3.85975857e-09 -4.78922040e-09] [-3.01085661e-09 -1.92779154e-09 9.95872927e-31] [ 3.01085661e-09 1.92779154e-09 0.00000000e+00] [ 3.01085661e-09 -1.92779154e-09 9.95872927e-31] [-3.01085661e-09 1.92779154e-09 -1.24484116e-30] [-3.01085661e-09 -1.92779154e-09 4.97936464e-31] [ 3.01085661e-09 1.92779154e-09 -4.97936464e-31] [ 3.01085661e-09 -1.92779154e-09 4.97936464e-31] [-3.01085661e-09 1.92779154e-09 -4.97936464e-31] [-7.96066798e-09 -2.73682219e-10 0.00000000e+00] [ 7.96066798e-09 2.73682219e-10 -2.48968232e-31] [ 7.96066798e-09 -2.73682219e-10 0.00000000e+00] [-7.96066798e-09 2.73682219e-10 0.00000000e+00] [-7.96066798e-09 -2.73682219e-10 1.24484116e-31] [ 7.96066798e-09 2.73682219e-10 0.00000000e+00] [ 7.96066798e-09 -2.73682219e-10 -6.22420580e-32] [-7.96066798e-09 2.73682219e-10 0.00000000e+00] [-4.98990932e-10 1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 -1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 1.71207777e-09 3.23544502e-09] [-4.98990932e-10 -1.71207777e-09 3.23544502e-09] [-4.98990932e-10 1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 -1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 1.71207777e-09 3.23544502e-09] [-4.98990932e-10 -1.71207777e-09 3.23544502e-09] [ 4.98990932e-10 -1.71207777e-09 3.23544502e-09] [-4.98990932e-10 1.71207777e-09 3.23544502e-09] [-4.98990932e-10 -1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 -1.71207777e-09 3.23544502e-09] [-4.98990932e-10 1.71207777e-09 3.23544502e-09] [-4.98990932e-10 -1.71207777e-09 -3.23544502e-09] [ 4.98990932e-10 1.71207777e-09 -3.23544502e-09] [ 1.04772289e-09 -4.74787851e-10 3.28331392e-10] [-1.04772289e-09 4.74787851e-10 3.28331392e-10] [-1.04772289e-09 -4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 -4.74787851e-10 3.28331392e-10] [-1.04772289e-09 4.74787851e-10 3.28331392e-10] [-1.04772289e-09 -4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 4.74787851e-10 -3.28331392e-10] [-1.04772289e-09 4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 -4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 4.74787851e-10 3.28331392e-10] [-1.04772289e-09 -4.74787851e-10 3.28331392e-10] [-1.04772289e-09 4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 -4.74787851e-10 -3.28331392e-10] [ 1.04772289e-09 4.74787851e-10 3.28331392e-10] [-1.04772289e-09 -4.74787851e-10 3.28331392e-10] [-1.62879523e-09 -4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 -4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 -4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 -4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 4.42387952e-10 -6.98890539e-10] [ 1.62879523e-09 4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 -4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 -4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 -4.42387952e-10 -6.98890539e-10] [-1.62879523e-09 4.42387952e-10 6.98890539e-10] [ 1.62879523e-09 -4.42387952e-10 6.98890539e-10]] stress = [-2.19048600e-11 5.15311811e-11 -2.52966700e-12 0.00000000e+00 0.00000000e+00 -1.85184073e-33] energy per atom = -3.256754718058308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0