element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] 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'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 02:38:59 -308.938575 0.3246 BFGS: 1 02:41:09 -308.962839 0.2816 BFGS: 2 02:44:32 -309.033516 0.1827 BFGS: 3 02:46:53 -309.039062 0.1840 BFGS: 4 02:49:16 -309.077779 0.2056 BFGS: 5 02:51:18 -309.083291 0.2096 BFGS: 6 02:53:42 -309.105248 0.2264 BFGS: 7 02:55:49 -309.111770 0.2308 BFGS: 8 02:58:25 -309.116549 0.2302 BFGS: 9 03:00:56 -309.124996 0.2249 BFGS: 10 03:03:26 -309.134496 0.2142 BFGS: 11 03:05:57 -309.142556 0.2007 BFGS: 12 03:08:15 -309.147107 0.1900 BFGS: 13 03:10:14 -309.150381 0.1817 BFGS: 14 03:12:57 -309.155266 0.1692 BFGS: 15 03:15:21 -309.161773 0.1531 BFGS: 16 03:17:31 -309.168193 0.1390 BFGS: 17 03:19:52 -309.174646 0.1262 BFGS: 18 03:22:14 -309.181047 0.1143 BFGS: 19 03:24:32 -309.187346 0.1029 BFGS: 20 03:26:59 -309.193524 0.0950 BFGS: 21 03:29:25 -309.199564 0.0953 BFGS: 22 03:31:40 -309.205438 0.0940 BFGS: 23 03:34:05 -309.211105 0.0911 BFGS: 24 03:36:22 -309.216514 0.0867 BFGS: 25 03:38:42 -309.221603 0.0825 BFGS: 26 03:41:08 -309.226309 0.0807 BFGS: 27 03:43:49 -309.230560 0.0831 BFGS: 28 03:46:06 -309.234285 0.0854 BFGS: 29 03:48:49 -309.237411 0.0872 BFGS: 30 03:51:07 -309.239869 0.0885 BFGS: 31 03:53:24 -309.241622 0.0889 BFGS: 32 03:56:04 -309.242562 0.0879 BFGS: 33 03:58:05 -309.243719 0.0849 BFGS: 34 04:00:05 -309.245287 0.0791 BFGS: 35 04:01:54 -309.246570 0.0737 BFGS: 36 04:03:50 -309.247803 0.0693 BFGS: 37 04:05:43 -309.249440 0.0652 BFGS: 38 04:07:34 -309.252016 0.0598 BFGS: 39 04:09:30 -309.254880 0.0593 BFGS: 40 04:11:22 -309.257367 0.0643 BFGS: 41 04:13:10 -309.259869 0.0603 BFGS: 42 04:14:53 -309.262343 0.0436 BFGS: 43 04:16:23 -309.263483 0.0462 BFGS: 44 04:17:57 -309.264512 0.0521 BFGS: 45 04:19:33 -309.265203 0.0489 BFGS: 46 04:21:12 -309.265935 0.0399 BFGS: 47 04:22:50 -309.266883 0.0301 BFGS: 48 04:24:37 -309.267840 0.0166 BFGS: 49 04:26:17 -309.268329 0.0105 BFGS: 50 04:27:56 -309.268435 0.0066 BFGS: 51 04:29:35 -309.268453 0.0057 BFGS: 52 04:31:08 -309.268466 0.0057 BFGS: 53 04:32:45 -309.268480 0.0043 BFGS: 54 04:34:23 -309.268488 0.0029 BFGS: 55 04:35:56 -309.268492 0.0028 BFGS: 56 04:37:19 -309.268496 0.0023 BFGS: 57 04:38:36 -309.268501 0.0029 BFGS: 58 04:39:46 -309.268508 0.0033 BFGS: 59 04:40:32 -309.268513 0.0029 BFGS: 60 04:41:17 -309.268516 0.0019 BFGS: 61 04:41:58 -309.268519 0.0016 BFGS: 62 04:42:34 -309.268520 0.0014 BFGS: 63 04:43:13 -309.268521 0.0008 BFGS: 64 04:43:54 -309.268521 0.0005 BFGS: 65 04:44:35 -309.268521 0.0003 BFGS: 66 04:45:15 -309.268521 0.0001 BFGS: 67 04:45:56 -309.268521 0.0001 BFGS: 68 04:46:35 -309.268521 0.0001 BFGS: 69 04:47:18 -309.268521 0.0001 BFGS: 70 04:48:05 -309.268521 0.0000 BFGS: 71 04:48:47 -309.268521 0.0000 BFGS: 72 04:49:23 -309.268521 0.0000 BFGS: 73 04:49:59 -309.268521 0.0000 BFGS: 74 04:50:35 -309.268521 0.0000 BFGS: 75 04:51:11 -309.268521 0.0000 BFGS: 76 04:51:47 -309.268521 0.0000 BFGS: 77 04:52:23 -309.268521 0.0000 BFGS: 78 04:52:59 -309.268521 0.0000 BFGS: 79 04:53:36 -309.268521 0.0000 BFGS: 80 04:54:13 -309.268521 0.0000 BFGS: 81 04:54:49 -309.268521 0.0000 BFGS: 82 04:55:26 -309.268521 0.0000 BFGS: 83 04:56:02 -309.268521 0.0000 BFGS: 84 04:56:39 -309.268521 0.0000 BFGS: 85 04:57:15 -309.268521 0.0000 BFGS: 86 04:57:52 -309.268521 0.0000 BFGS: 87 04:58:30 -309.268521 0.0000 BFGS: 88 04:59:20 -309.268521 0.0000 BFGS: 89 05:00:06 -309.268521 0.0000 BFGS: 90 05:00:47 -309.268521 0.0000 BFGS: 91 05:01:27 -309.268521 0.0000 BFGS: 92 05:02:09 -309.268521 0.0000 BFGS: 93 05:02:50 -309.268521 0.0000 BFGS: 94 05:03:35 -309.268521 0.0000 BFGS: 95 05:04:20 -309.268521 0.0000 BFGS: 96 05:05:11 -309.268521 0.0000 BFGS: 97 05:05:56 -309.268521 0.0000 BFGS: 98 05:06:38 -309.268521 0.0000 BFGS: 99 05:07:30 -309.268521 0.0000 BFGS: 100 05:08:57 -309.268521 0.0000 BFGS: 101 05:10:09 -309.268521 0.0000 BFGS: 102 05:11:14 -309.268521 0.0000 BFGS: 103 05:12:06 -309.268521 0.0000 Minimization converged after 103 steps. Maximum force component: 8.82682952511177e-09 eV/Angstrom Maximum stress component: 1.3989214312322167e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.25209210e-01] [6.66666663e-01 3.33333337e-01 5.74790790e-01] [3.33333330e-01 6.66666670e-01 5.74442038e-01] [6.66666663e-01 3.33333337e-01 4.25557962e-01] [1.32481301e-01 8.67518699e-01 4.99847214e-01] [1.32481301e-01 2.64962613e-01 4.99847214e-01] [7.35037387e-01 8.67518699e-01 4.99847214e-01] [8.67518692e-01 1.32481308e-01 5.00152786e-01] [2.64962606e-01 1.32481308e-01 5.00152786e-01] [8.67518692e-01 7.35037394e-01 5.00152786e-01] [2.08116306e-01 7.91883694e-01 6.24704729e-01] [2.08116306e-01 4.16232622e-01 6.24704729e-01] [5.83767378e-01 7.91883694e-01 6.24704729e-01] [7.91883687e-01 2.08116313e-01 3.75295271e-01] [4.16232616e-01 2.08116313e-01 3.75295271e-01] [7.91883687e-01 5.83767384e-01 3.75295271e-01] [2.08679059e-01 7.91320941e-01 3.75213574e-01] [2.08679059e-01 4.17358128e-01 3.75213574e-01] [5.82641872e-01 7.91320941e-01 3.75213574e-01] [7.91320934e-01 2.08679066e-01 6.24786426e-01] [4.17358121e-01 2.08679066e-01 6.24786426e-01] [7.91320934e-01 5.82641879e-01 6.24786426e-01] [6.21438595e-01 3.82990025e-04 2.91872276e-01] [9.99617010e-01 6.21055615e-01 2.91872276e-01] [3.78944385e-01 3.78561405e-01 2.91872276e-01] [3.82983358e-04 6.21438602e-01 7.08127724e-01] [6.21055609e-01 9.99617017e-01 7.08127724e-01] [3.78561398e-01 3.78944391e-01 7.08127724e-01] [3.78561398e-01 9.99617017e-01 7.08127724e-01] [3.82983358e-04 3.78944391e-01 7.08127724e-01] [6.21055609e-01 6.21438602e-01 7.08127724e-01] [9.99617010e-01 3.78561405e-01 2.91872276e-01] [3.78944385e-01 3.82990025e-04 2.91872276e-01] [6.21438595e-01 6.21055615e-01 2.91872276e-01] [7.56632692e-01 7.60080096e-01 1.67863540e-01] [2.39919904e-01 9.96552606e-01 1.67863540e-01] [3.44739410e-03 2.43367308e-01 1.67863540e-01] [7.60080089e-01 7.56632699e-01 8.32136460e-01] [9.96552599e-01 2.39919911e-01 8.32136460e-01] [2.43367301e-01 3.44740077e-03 8.32136460e-01] [2.43367301e-01 2.39919911e-01 8.32136460e-01] [7.60080089e-01 3.44740077e-03 8.32136460e-01] [9.96552599e-01 7.56632699e-01 8.32136460e-01] [2.39919904e-01 2.43367308e-01 1.67863540e-01] [3.44739410e-03 7.60080096e-01 1.67863540e-01] [7.56632692e-01 9.96552606e-01 1.67863540e-01] [5.74452564e-01 9.07922420e-01 5.53937632e-02] [9.20775804e-02 6.66530154e-01 5.53937632e-02] [3.33469846e-01 4.25547436e-01 5.53937632e-02] [9.07922413e-01 5.74452570e-01 9.44606237e-01] [6.66530147e-01 9.20775871e-02 9.44606237e-01] [4.25547430e-01 3.33469853e-01 9.44606237e-01] [4.25547430e-01 9.20775871e-02 9.44606237e-01] [9.07922413e-01 3.33469853e-01 9.44606237e-01] [6.66530147e-01 5.74452570e-01 9.44606237e-01] [9.20775804e-02 4.25547436e-01 5.53937632e-02] [3.33469846e-01 9.07922420e-01 5.53937632e-02] [5.74452564e-01 6.66530154e-01 5.53937632e-02]] cellpar = Cell([[10.092031680565496, -1.6097239562351029e-18, 2.3700510135795355e-38], [-5.046015840282748, 8.73995581116707, -7.62433200762677e-37], [-2.5180280757932098e-36, -3.866292936537136e-37, 15.729861912121784]]) forces = [[ 2.98545347e-30 -1.72365236e-30 -8.82682953e-09] [-5.97090694e-30 3.44730473e-30 8.82682953e-09] [ 1.24393894e-31 2.15456545e-31 5.35731986e-09] [ 8.57596964e-46 1.31679274e-46 -5.35731986e-09] [ 2.29264996e-09 -1.32366207e-09 -3.35475900e-10] [ 2.63887976e-26 2.64732415e-09 -3.35475900e-10] [-2.29264996e-09 -1.32366207e-09 -3.35475900e-10] [-2.29264996e-09 1.32366207e-09 3.35475900e-10] [ 2.29264996e-09 1.32366207e-09 3.35475900e-10] [-2.63887976e-26 -2.64732415e-09 3.35475900e-10] [-3.97178755e-09 2.29311261e-09 2.40703100e-09] [ 5.98518320e-25 -4.58622522e-09 2.40703100e-09] [ 3.97178755e-09 2.29311261e-09 2.40703100e-09] [ 3.97178755e-09 -2.29311261e-09 -2.40703100e-09] [-3.97178755e-09 -2.29311261e-09 -2.40703100e-09] [-1.84928013e-25 4.58622522e-09 -2.40703100e-09] [-1.32207876e-09 7.63302526e-10 5.42439395e-10] [-1.65271407e-25 -1.52660505e-09 5.42439395e-10] [ 1.32207876e-09 7.63302526e-10 5.42439395e-10] [ 1.32207876e-09 -7.63302526e-10 -5.42439395e-10] [-1.32207876e-09 -7.63302526e-10 -5.42439395e-10] [ 3.48349548e-26 1.52660505e-09 -5.42439395e-10] [ 3.27406424e-09 1.01317230e-09 -3.44612730e-10] [-2.51446507e-09 2.32883666e-09 -3.44612730e-10] [-7.59599174e-10 -3.34200896e-09 -3.44612730e-10] [-7.59599174e-10 3.34200896e-09 3.44612730e-10] [ 3.27406424e-09 -1.01317230e-09 3.44612730e-10] [-2.51446507e-09 -2.32883666e-09 3.44612730e-10] [-3.27406424e-09 -1.01317230e-09 3.44612730e-10] [ 2.51446507e-09 -2.32883666e-09 3.44612730e-10] [ 7.59599174e-10 3.34200896e-09 3.44612730e-10] [ 7.59599174e-10 -3.34200896e-09 -3.44612730e-10] [-3.27406424e-09 1.01317230e-09 -3.44612730e-10] [ 2.51446507e-09 2.32883666e-09 -3.44612730e-10] [ 4.99446514e-10 -8.68577732e-10 2.86560950e-09] [ 5.02487124e-10 8.66822235e-10 2.86560950e-09] [-1.00193364e-09 1.75549710e-12 2.86560950e-09] [-1.00193364e-09 -1.75549710e-12 -2.86560950e-09] [ 4.99446514e-10 8.68577732e-10 -2.86560950e-09] [ 5.02487124e-10 -8.66822235e-10 -2.86560950e-09] [-4.99446514e-10 8.68577732e-10 -2.86560950e-09] [-5.02487124e-10 -8.66822235e-10 -2.86560950e-09] [ 1.00193364e-09 -1.75549710e-12 -2.86560950e-09] [ 1.00193364e-09 1.75549710e-12 2.86560950e-09] [-4.99446514e-10 -8.68577732e-10 2.86560950e-09] [-5.02487124e-10 8.66822235e-10 2.86560950e-09] [-2.76799623e-12 -3.78331252e-09 1.13271972e-09] [ 3.27782875e-09 1.88925910e-09 1.13271972e-09] [-3.27506075e-09 1.89405341e-09 1.13271972e-09] [-3.27506075e-09 -1.89405341e-09 -1.13271972e-09] [-2.76799623e-12 3.78331252e-09 -1.13271972e-09] [ 3.27782875e-09 -1.88925910e-09 -1.13271972e-09] [ 2.76799623e-12 3.78331252e-09 -1.13271972e-09] [-3.27782875e-09 -1.88925910e-09 -1.13271972e-09] [ 3.27506075e-09 -1.89405341e-09 -1.13271972e-09] [ 3.27506075e-09 1.89405341e-09 1.13271972e-09] [ 2.76799623e-12 -3.78331252e-09 1.13271972e-09] [-3.27782875e-09 1.88925910e-09 1.13271972e-09]] stress = [ 1.31979537e-11 1.31979537e-11 1.39892143e-11 3.01453963e-47 1.19939935e-47 -4.48667934e-27] energy per atom = -3.2320748938997124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0