element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:48 -129.441335 1.694920 BFGS: 1 15:23:49 -129.584876 1.678862 BFGS: 2 15:23:51 -129.859957 1.644835 BFGS: 3 15:23:51 -130.115556 1.610093 BFGS: 4 15:23:52 -130.356588 1.574840 BFGS: 5 15:23:52 -130.586212 1.539208 BFGS: 6 15:23:54 -130.806532 1.503284 BFGS: 7 15:23:54 -131.018989 1.467126 BFGS: 8 15:23:55 -131.224595 1.430773 BFGS: 9 15:23:55 -131.424067 1.394251 BFGS: 10 15:23:56 -131.617922 1.357578 BFGS: 11 15:23:57 -131.806531 1.320764 BFGS: 12 15:23:58 -131.990162 1.283816 BFGS: 13 15:23:59 -132.169004 1.246738 BFGS: 14 15:24:00 -132.343190 1.209531 BFGS: 15 15:24:00 -132.512807 1.172194 BFGS: 16 15:24:01 -132.677907 1.134725 BFGS: 17 15:24:01 -132.838517 1.097121 BFGS: 18 15:24:02 -132.994642 1.059380 BFGS: 19 15:24:02 -133.146273 1.021496 BFGS: 20 15:24:03 -133.293383 0.983466 BFGS: 21 15:24:03 -133.435939 0.945285 BFGS: 22 15:24:04 -133.573898 0.906948 BFGS: 23 15:24:04 -133.707207 0.868451 BFGS: 24 15:24:05 -133.835812 0.829790 BFGS: 25 15:24:05 -133.959651 0.790958 BFGS: 26 15:24:06 -134.078659 0.751952 BFGS: 27 15:24:06 -134.192767 0.712766 BFGS: 28 15:24:06 -134.301903 0.673397 BFGS: 29 15:24:06 -134.405993 0.633839 BFGS: 30 15:24:07 -134.504959 0.594089 BFGS: 31 15:24:07 -134.598721 0.554143 BFGS: 32 15:24:07 -134.687197 0.513996 BFGS: 33 15:24:07 -134.770302 0.473646 BFGS: 34 15:24:07 -134.847948 0.433089 BFGS: 35 15:24:07 -134.920044 0.392322 BFGS: 36 15:24:07 -134.986496 0.351344 BFGS: 37 15:24:07 -135.047207 0.310154 BFGS: 38 15:24:07 -135.102073 0.268751 BFGS: 39 15:24:07 -135.150990 0.230431 BFGS: 40 15:24:07 -135.193843 0.211650 BFGS: 41 15:24:07 -135.230512 0.191199 BFGS: 42 15:24:07 -135.260872 0.168834 BFGS: 43 15:24:07 -135.284787 0.144161 BFGS: 44 15:24:07 -135.302125 0.116455 BFGS: 45 15:24:07 -135.312795 0.084030 BFGS: 46 15:24:07 -135.316850 0.056555 BFGS: 47 15:24:07 -135.319442 0.056316 BFGS: 48 15:24:07 -135.325040 0.045730 BFGS: 49 15:24:07 -135.327223 0.024092 BFGS: 50 15:24:07 -135.327708 0.019106 BFGS: 51 15:24:07 -135.327748 0.020547 BFGS: 52 15:24:07 -135.327771 0.020480 BFGS: 53 15:24:07 -135.327816 0.019463 BFGS: 54 15:24:07 -135.327863 0.017663 BFGS: 55 15:24:07 -135.327904 0.015705 BFGS: 56 15:24:07 -135.327941 0.014229 BFGS: 57 15:24:07 -135.328002 0.013401 BFGS: 58 15:24:08 -135.328125 0.011751 BFGS: 59 15:24:08 -135.328349 0.010376 BFGS: 60 15:24:08 -135.328631 0.014178 BFGS: 61 15:24:08 -135.328825 0.012252 BFGS: 62 15:24:08 -135.328889 0.007015 BFGS: 63 15:24:08 -135.328906 0.003552 BFGS: 64 15:24:08 -135.328915 0.003489 BFGS: 65 15:24:08 -135.328920 0.002486 BFGS: 66 15:24:08 -135.328922 0.001356 BFGS: 67 15:24:08 -135.328922 0.000645 BFGS: 68 15:24:08 -135.328923 0.000250 BFGS: 69 15:24:08 -135.328923 0.000121 BFGS: 70 15:24:08 -135.328923 0.000086 BFGS: 71 15:24:08 -135.328923 0.000050 BFGS: 72 15:24:08 -135.328923 0.000025 BFGS: 73 15:24:08 -135.328923 0.000011 BFGS: 74 15:24:08 -135.328923 0.000004 BFGS: 75 15:24:09 -135.328923 0.000002 BFGS: 76 15:24:09 -135.328923 0.000001 BFGS: 77 15:24:09 -135.328923 0.000000 BFGS: 78 15:24:09 -135.328923 0.000000 BFGS: 79 15:24:09 -135.328923 0.000000 BFGS: 80 15:24:09 -135.328923 0.000000 BFGS: 81 15:24:09 -135.328923 0.000000 Minimization converged after 81 steps. Maximum force component: 9.061651662048765e-09 eV/Angstrom Maximum stress component: 8.01645971007402e-12 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'] basis = [[3.33333330e-01 6.66666670e-01 6.13332580e-01] [6.66666663e-01 3.33333337e-01 6.13332580e-01] [6.66666663e-01 3.33333337e-01 3.86667420e-01] [3.33333330e-01 6.66666670e-01 3.86667420e-01] [7.60413736e-01 3.33333361e-09 9.16685780e-37] [9.99999997e-01 7.60413742e-01 0.00000000e+00] [2.39586258e-01 2.39586264e-01 2.47320171e-36] [2.39586258e-01 3.33333361e-09 7.34196086e-37] [9.99999997e-01 2.39586264e-01 1.87561385e-37] [7.60413736e-01 7.60413742e-01 0.00000000e+00] [8.67052025e-01 7.34104059e-01 5.00000000e-01] [2.65895941e-01 1.32947975e-01 5.00000000e-01] [8.67052025e-01 1.32947975e-01 5.00000000e-01] [1.32947969e-01 2.65895947e-01 5.00000000e-01] [7.34104053e-01 8.67052031e-01 5.00000000e-01] [1.32947969e-01 8.67052031e-01 5.00000000e-01] [3.80650078e-01 3.33333361e-09 8.14634522e-01] [9.99999997e-01 3.80650085e-01 8.14634522e-01] [6.19349915e-01 6.19349922e-01 8.14634522e-01] [6.19349915e-01 3.33333361e-09 8.14634522e-01] [9.99999997e-01 6.19349922e-01 8.14634522e-01] [3.80650078e-01 3.80650085e-01 8.14634522e-01] [9.99999997e-01 3.80650085e-01 1.85365478e-01] [3.80650078e-01 3.33333361e-09 1.85365478e-01] [6.19349915e-01 6.19349922e-01 1.85365478e-01] [9.99999997e-01 6.19349922e-01 1.85365478e-01] [6.19349915e-01 3.33333361e-09 1.85365478e-01] [3.80650078e-01 3.80650085e-01 1.85365478e-01] [7.91139639e-01 5.82279289e-01 6.88548989e-01] [4.17720711e-01 2.08860361e-01 6.88548989e-01] [7.91139639e-01 2.08860361e-01 6.88548989e-01] [2.08860354e-01 4.17720718e-01 6.88548989e-01] [5.82279282e-01 7.91139646e-01 6.88548989e-01] [2.08860354e-01 7.91139646e-01 6.88548989e-01] [5.82279282e-01 7.91139646e-01 3.11451011e-01] [2.08860354e-01 4.17720718e-01 3.11451011e-01] [2.08860354e-01 7.91139646e-01 3.11451011e-01] [4.17720711e-01 2.08860361e-01 3.11451011e-01] [7.91139639e-01 5.82279289e-01 3.11451011e-01] [7.91139639e-01 2.08860361e-01 3.11451011e-01]] cellpar = Cell([[9.65981064021262, 4.412416695477521e-17, -2.013348972918377e-37], [-4.82990532010631, 8.365641410171344, 1.4124607070800742e-37], [1.4408674423118433e-37, -1.5525566198422194e-37, 9.800062866401726]]) forces = [[ 1.19066359e-30 -4.12457966e-31 9.06165166e-09] [-9.52530871e-31 -1.47908499e-46 9.06165166e-09] [-3.17510290e-31 5.49943955e-31 -9.06165166e-09] [ 1.03190844e-30 -2.74971977e-31 -9.06165166e-09] [-7.20826806e-10 -3.29208337e-27 1.50238546e-47] [ 3.60413403e-10 -6.24254326e-10 -1.05399534e-47] [ 3.60413403e-10 6.24254326e-10 -4.48390125e-48] [ 7.20826806e-10 3.29177403e-27 -1.50238546e-47] [-3.60413403e-10 6.24254326e-10 1.05399534e-47] [-3.60413403e-10 -6.24254326e-10 4.48390125e-48] [-1.88757369e-25 -4.55210090e-09 -3.22120269e-31] [ 3.94223502e-09 2.27605045e-09 3.22120269e-31] [-3.94223502e-09 2.27605045e-09 9.32064296e-47] [-3.10643136e-25 4.55210090e-09 -6.44240539e-31] [-3.94223502e-09 -2.27605045e-09 3.22120269e-31] [ 3.94223502e-09 -2.27605045e-09 -9.32064296e-47] [ 3.92738647e-09 1.79388282e-26 3.89483049e-09] [-1.96369323e-09 3.40121645e-09 3.89483049e-09] [-1.96369323e-09 -3.40121645e-09 3.89483049e-09] [-3.92738647e-09 -1.79420248e-26 3.89483049e-09] [ 1.96369323e-09 -3.40121645e-09 3.89483049e-09] [ 1.96369323e-09 3.40121645e-09 3.89483049e-09] [-1.96369323e-09 3.40121645e-09 -3.89483049e-09] [ 3.92738647e-09 1.79408475e-26 -3.89483049e-09] [-1.96369323e-09 -3.40121645e-09 -3.89483049e-09] [ 1.96369323e-09 -3.40121645e-09 -3.89483049e-09] [-3.92738647e-09 -1.79398250e-26 -3.89483049e-09] [ 1.96369323e-09 3.40121645e-09 -3.89483049e-09] [ 2.72089364e-28 -4.51775993e-11 -6.26529998e-09] [ 3.91249487e-11 2.25887996e-11 -6.26529998e-09] [-3.91249487e-11 2.25887996e-11 -6.26529998e-09] [-2.72089364e-28 4.51775993e-11 -6.26529998e-09] [-3.91249487e-11 -2.25887996e-11 -6.26529998e-09] [ 3.91249487e-11 -2.25887996e-11 -6.26529998e-09] [-3.91249487e-11 -2.25887996e-11 6.26529998e-09] [-4.17365581e-27 4.51775993e-11 6.26529998e-09] [ 3.91249487e-11 -2.25887996e-11 6.26529998e-09] [ 3.91249487e-11 2.25887996e-11 6.26529998e-09] [ 2.72089364e-28 -4.51775993e-11 6.26529998e-09] [-3.91249487e-11 2.25887996e-11 6.26529998e-09]] stress = [-6.07791895e-12 -6.07791895e-12 8.01645971e-12 3.00692329e-34 -1.73604797e-34 2.31554544e-28] energy per atom = -3.38322306516499 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0