element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:56 -221.441294 1.6859 BFGS: 1 15:38:56 -221.622583 1.6731 BFGS: 2 15:38:56 -221.947586 1.6471 BFGS: 3 15:38:56 -222.230625 1.6213 BFGS: 4 15:38:56 -222.486013 1.5959 BFGS: 5 15:38:57 -222.722476 1.5708 BFGS: 6 15:38:57 -222.945538 1.5460 BFGS: 7 15:38:57 -223.158818 1.5216 BFGS: 8 15:38:57 -223.364756 1.4975 BFGS: 9 15:38:57 -223.565044 1.4736 BFGS: 10 15:38:57 -223.760879 1.4500 BFGS: 11 15:38:57 -223.953121 1.4270 BFGS: 12 15:38:58 -224.142397 1.4043 BFGS: 13 15:38:58 -224.329169 1.3818 BFGS: 14 15:38:58 -224.513775 1.3595 BFGS: 15 15:38:58 -224.696466 1.3372 BFGS: 16 15:38:58 -224.877423 1.3151 BFGS: 17 15:38:58 -225.056776 1.2931 BFGS: 18 15:38:58 -225.234615 1.2711 BFGS: 19 15:38:58 -225.410996 1.2493 BFGS: 20 15:38:58 -225.585952 1.2275 BFGS: 21 15:38:58 -225.759494 1.2057 BFGS: 22 15:38:58 -225.931616 1.1840 BFGS: 23 15:38:58 -226.102299 1.1624 BFGS: 24 15:38:58 -226.271510 1.1407 BFGS: 25 15:38:58 -226.439209 1.1191 BFGS: 26 15:38:59 -226.605348 1.0976 BFGS: 27 15:38:59 -226.769870 1.0760 BFGS: 28 15:38:59 -226.932716 1.0544 BFGS: 29 15:38:59 -227.093817 1.0328 BFGS: 30 15:38:59 -227.253106 1.0113 BFGS: 31 15:38:59 -227.410508 0.9897 BFGS: 32 15:38:59 -227.565948 0.9680 BFGS: 33 15:38:59 -227.719348 0.9464 BFGS: 34 15:38:59 -227.870629 0.9247 BFGS: 35 15:38:59 -228.019710 0.9030 BFGS: 36 15:38:59 -228.166510 0.8813 BFGS: 37 15:38:59 -228.310948 0.8595 BFGS: 38 15:38:59 -228.452940 0.8377 BFGS: 39 15:38:59 -228.592405 0.8158 BFGS: 40 15:38:59 -228.729262 0.7939 BFGS: 41 15:39:00 -228.863429 0.7719 BFGS: 42 15:39:00 -228.994825 0.7499 BFGS: 43 15:39:00 -229.123371 0.7277 BFGS: 44 15:39:00 -229.248987 0.7056 BFGS: 45 15:39:00 -229.371596 0.6833 BFGS: 46 15:39:00 -229.491121 0.6610 BFGS: 47 15:39:00 -229.607486 0.6386 BFGS: 48 15:39:00 -229.720616 0.6161 BFGS: 49 15:39:00 -229.830438 0.5935 BFGS: 50 15:39:00 -229.936879 0.5708 BFGS: 51 15:39:00 -230.039869 0.5481 BFGS: 52 15:39:00 -230.139337 0.5252 BFGS: 53 15:39:00 -230.235214 0.5023 BFGS: 54 15:39:00 -230.327432 0.4793 BFGS: 55 15:39:00 -230.415925 0.4561 BFGS: 56 15:39:00 -230.500626 0.4329 BFGS: 57 15:39:00 -230.581471 0.4096 BFGS: 58 15:39:01 -230.658395 0.3861 BFGS: 59 15:39:01 -230.731334 0.3626 BFGS: 60 15:39:01 -230.800226 0.3389 BFGS: 61 15:39:01 -230.865008 0.3151 BFGS: 62 15:39:01 -230.925618 0.2912 BFGS: 63 15:39:01 -230.981992 0.2672 BFGS: 64 15:39:01 -231.034070 0.2431 BFGS: 65 15:39:01 -231.081787 0.2191 BFGS: 66 15:39:01 -231.125082 0.1952 BFGS: 67 15:39:01 -231.163889 0.1713 BFGS: 68 15:39:01 -231.198144 0.1472 BFGS: 69 15:39:01 -231.227777 0.1231 BFGS: 70 15:39:01 -231.252720 0.0991 BFGS: 71 15:39:01 -231.272896 0.0824 BFGS: 72 15:39:01 -231.288225 0.0651 BFGS: 73 15:39:01 -231.298619 0.0471 BFGS: 74 15:39:01 -231.303979 0.0281 BFGS: 75 15:39:01 -231.304881 0.0183 BFGS: 76 15:39:01 -231.305216 0.0176 BFGS: 77 15:39:02 -231.306498 0.0169 BFGS: 78 15:39:02 -231.307002 0.0109 BFGS: 79 15:39:02 -231.307145 0.0063 BFGS: 80 15:39:02 -231.307162 0.0050 BFGS: 81 15:39:02 -231.307173 0.0045 BFGS: 82 15:39:02 -231.307189 0.0043 BFGS: 83 15:39:02 -231.307202 0.0049 BFGS: 84 15:39:02 -231.307207 0.0056 BFGS: 85 15:39:02 -231.307209 0.0059 BFGS: 86 15:39:02 -231.307212 0.0061 BFGS: 87 15:39:02 -231.307216 0.0062 BFGS: 88 15:39:02 -231.307221 0.0061 BFGS: 89 15:39:02 -231.307229 0.0057 BFGS: 90 15:39:02 -231.307244 0.0049 BFGS: 91 15:39:02 -231.307269 0.0055 BFGS: 92 15:39:02 -231.307307 0.0058 BFGS: 93 15:39:02 -231.307347 0.0048 BFGS: 94 15:39:02 -231.307371 0.0031 BFGS: 95 15:39:02 -231.307379 0.0023 BFGS: 96 15:39:02 -231.307382 0.0020 BFGS: 97 15:39:03 -231.307383 0.0013 BFGS: 98 15:39:03 -231.307384 0.0007 BFGS: 99 15:39:03 -231.307384 0.0004 BFGS: 100 15:39:03 -231.307384 0.0003 BFGS: 101 15:39:03 -231.307384 0.0002 BFGS: 102 15:39:03 -231.307384 0.0001 BFGS: 103 15:39:03 -231.307384 0.0001 BFGS: 104 15:39:03 -231.307384 0.0000 BFGS: 105 15:39:03 -231.307384 0.0000 BFGS: 106 15:39:03 -231.307384 0.0000 BFGS: 107 15:39:03 -231.307384 0.0000 BFGS: 108 15:39:03 -231.307384 0.0000 BFGS: 109 15:39:03 -231.307384 0.0000 BFGS: 110 15:39:03 -231.307384 0.0000 BFGS: 111 15:39:03 -231.307384 0.0000 BFGS: 112 15:39:03 -231.307384 0.0000 BFGS: 113 15:39:03 -231.307384 0.0000 BFGS: 114 15:39:03 -231.307384 0.0000 BFGS: 115 15:39:03 -231.307384 0.0000 BFGS: 116 15:39:03 -231.307384 0.0000 BFGS: 117 15:39:03 -231.307384 0.0000 BFGS: 118 15:39:03 -231.307384 0.0000 BFGS: 119 15:39:03 -231.307384 0.0000 BFGS: 120 15:39:03 -231.307384 0.0000 Minimization converged after 120 steps. Maximum force component: 6.7098828836903435e-09 eV/Angstrom Maximum stress component: 4.1285753689213825e-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'] basis = [[0.00000000e+00 4.00619201e-35 3.18231232e-01] [7.20739641e-35 0.00000000e+00 8.18231232e-01] [4.96064192e-35 0.00000000e+00 6.81768768e-01] [0.00000000e+00 1.05828853e-35 1.81768768e-01] [3.33333333e-01 6.66666667e-01 3.19457365e-01] [6.66666667e-01 3.33333333e-01 8.19457365e-01] [6.66666667e-01 3.33333333e-01 6.80542635e-01] [3.33333333e-01 6.66666667e-01 1.80542635e-01] [5.33708284e-01 6.74165680e-02 2.50000000e-01] [9.32583432e-01 4.66291716e-01 2.50000000e-01] [5.33708284e-01 4.66291716e-01 2.50000000e-01] [4.66291716e-01 9.32583432e-01 7.50000000e-01] [6.74165680e-02 5.33708284e-01 7.50000000e-01] [4.66291716e-01 5.33708284e-01 7.50000000e-01] [7.97553401e-01 5.95106802e-01 2.50000000e-01] [4.04893198e-01 2.02446599e-01 2.50000000e-01] [7.97553401e-01 2.02446599e-01 2.50000000e-01] [2.02446599e-01 4.04893198e-01 7.50000000e-01] [5.95106802e-01 7.97553401e-01 7.50000000e-01] [2.02446599e-01 7.97553401e-01 7.50000000e-01] [5.42413466e-01 8.48269319e-02 6.35338036e-01] [9.15173068e-01 4.57586534e-01 6.35338036e-01] [5.42413466e-01 4.57586534e-01 6.35338036e-01] [4.57586534e-01 9.15173068e-01 1.35338036e-01] [8.48269319e-02 5.42413466e-01 1.35338036e-01] [4.57586534e-01 5.42413466e-01 1.35338036e-01] [8.48269319e-02 5.42413466e-01 3.64661964e-01] [4.57586534e-01 9.15173068e-01 3.64661964e-01] [4.57586534e-01 5.42413466e-01 3.64661964e-01] [9.15173068e-01 4.57586534e-01 8.64661964e-01] [5.42413466e-01 8.48269319e-02 8.64661964e-01] [5.42413466e-01 4.57586534e-01 8.64661964e-01] [8.76421253e-01 7.52842506e-01 1.39034520e-01] [2.47157494e-01 1.23578747e-01 1.39034520e-01] [8.76421253e-01 1.23578747e-01 1.39034520e-01] [1.23578747e-01 2.47157494e-01 6.39034520e-01] [7.52842506e-01 8.76421253e-01 6.39034520e-01] [1.23578747e-01 8.76421253e-01 6.39034520e-01] [7.52842506e-01 8.76421253e-01 8.60965480e-01] [1.23578747e-01 2.47157494e-01 8.60965480e-01] [1.23578747e-01 8.76421253e-01 8.60965480e-01] [2.47157494e-01 1.23578747e-01 3.60965480e-01] [8.76421253e-01 7.52842506e-01 3.60965480e-01] [8.76421253e-01 1.23578747e-01 3.60965480e-01] [2.79723529e-01 9.49953551e-01 6.47575226e-02] [5.00464487e-02 3.29769978e-01 6.47575226e-02] [6.70230022e-01 7.20276471e-01 6.47575226e-02] [7.20276471e-01 5.00464487e-02 5.64757523e-01] [9.49953551e-01 6.70230022e-01 5.64757523e-01] [3.29769978e-01 2.79723529e-01 5.64757523e-01] [9.49953551e-01 2.79723529e-01 9.35242477e-01] [3.29769978e-01 5.00464487e-02 9.35242477e-01] [7.20276471e-01 6.70230022e-01 9.35242477e-01] [5.00464487e-02 7.20276471e-01 4.35242477e-01] [6.70230022e-01 9.49953551e-01 4.35242477e-01] [2.79723529e-01 3.29769978e-01 4.35242477e-01] [7.20276471e-01 5.00464487e-02 9.35242477e-01] [9.49953551e-01 6.70230022e-01 9.35242477e-01] [3.29769978e-01 2.79723529e-01 9.35242477e-01] [2.79723529e-01 9.49953551e-01 4.35242477e-01] [5.00464487e-02 3.29769978e-01 4.35242477e-01] [6.70230022e-01 7.20276471e-01 4.35242477e-01] [5.00464487e-02 7.20276471e-01 6.47575226e-02] [6.70230022e-01 9.49953551e-01 6.47575226e-02] [2.79723529e-01 3.29769978e-01 6.47575226e-02] [9.49953551e-01 2.79723529e-01 5.64757523e-01] [3.29769978e-01 5.00464487e-02 5.64757523e-01] [7.20276471e-01 6.70230022e-01 5.64757523e-01]] cellpar = Cell([[9.848642846132043, 5.021859593949458e-17, -1.5161018697703989e-37], [-4.924321423066021, 8.529174897550185, -3.1864997786667067e-37], [-4.980298612691385e-37, 1.9456324434888847e-36, 16.128428297817543]]) forces = [[ 8.09292637e-31 -6.24463964e-46 -5.21073654e-09] [-1.61858527e-31 1.40173596e-30 -5.21073654e-09] [-1.67648468e-46 -1.12138877e-30 5.21073654e-09] [-1.60902374e-46 -8.41041579e-31 5.21073654e-09] [-2.00448430e-46 1.12138877e-30 6.70988288e-09] [ 1.21393895e-30 -9.81215175e-31 6.70988288e-09] [ 2.50880717e-30 -9.81215175e-31 -6.70988288e-09] [-6.47434109e-31 -8.12739482e-46 -6.70988288e-09] [-7.83652550e-26 1.79552925e-09 1.06025721e-30] [-1.55497394e-09 -8.97764625e-10 2.65064303e-31] [ 1.55497394e-09 -8.97764625e-10 6.62660758e-32] [ 7.83652550e-26 -1.79552925e-09 -2.12051442e-30] [ 1.55497394e-09 8.97764625e-10 -2.12051442e-30] [-1.55497394e-09 8.97764625e-10 -1.75822887e-47] [-1.60320007e-25 1.37595636e-09 -1.06025721e-30] [-1.19161316e-09 -6.87978178e-10 2.65064303e-31] [ 1.19161316e-09 -6.87978178e-10 -1.59038582e-30] [ 1.60320007e-25 -1.37595636e-09 2.12051442e-30] [ 1.19161316e-09 6.87978178e-10 -5.01611512e-47] [-1.19161316e-09 6.87978178e-10 -1.34737219e-47] [-1.19956654e-25 -6.36848436e-10 -4.17869189e-09] [ 5.51526924e-10 3.18424218e-10 -4.17869189e-09] [-5.51526924e-10 3.18424218e-10 -4.17869189e-09] [ 4.61250273e-27 6.36848436e-10 -4.17869189e-09] [-5.51526924e-10 -3.18424218e-10 -4.17869189e-09] [ 5.51526924e-10 -3.18424218e-10 -4.17869189e-09] [-5.51526924e-10 -3.18424218e-10 4.17869189e-09] [ 4.61250273e-27 6.36848436e-10 4.17869189e-09] [ 5.51526924e-10 -3.18424218e-10 4.17869189e-09] [ 5.51526924e-10 3.18424218e-10 4.17869189e-09] [-4.61250273e-27 -6.36848436e-10 4.17869189e-09] [-5.51526924e-10 3.18424218e-10 4.17869189e-09] [ 3.21377391e-25 -2.14428233e-09 -1.19011819e-09] [ 1.85700297e-09 1.07214116e-09 -1.19011819e-09] [-1.85700297e-09 1.07214116e-09 -1.19011819e-09] [-3.21377391e-25 2.14428233e-09 -1.19011819e-09] [-1.85700297e-09 -1.07214116e-09 -1.19011819e-09] [ 1.85700297e-09 -1.07214116e-09 -1.19011819e-09] [-1.85700297e-09 -1.07214116e-09 1.19011819e-09] [-3.21377391e-25 2.14428233e-09 1.19011819e-09] [ 1.85700297e-09 -1.07214116e-09 1.19011819e-09] [ 1.85700297e-09 1.07214116e-09 1.19011819e-09] [ 5.75958841e-25 -2.14428233e-09 1.19011819e-09] [-1.85700297e-09 1.07214116e-09 1.19011819e-09] [ 1.50049098e-09 -4.13445249e-09 5.73180281e-09] [ 2.83029539e-09 3.36668955e-09 5.73180281e-09] [-4.33078638e-09 7.67762934e-10 5.73180281e-09] [-1.50049098e-09 4.13445249e-09 5.73180281e-09] [-2.83029539e-09 -3.36668955e-09 5.73180281e-09] [ 4.33078638e-09 -7.67762934e-10 5.73180281e-09] [-4.33078638e-09 -7.67762934e-10 -5.73180281e-09] [ 1.50049098e-09 4.13445249e-09 -5.73180281e-09] [ 2.83029539e-09 -3.36668955e-09 -5.73180281e-09] [ 4.33078638e-09 7.67762934e-10 -5.73180281e-09] [-1.50049098e-09 -4.13445249e-09 -5.73180281e-09] [-2.83029539e-09 3.36668955e-09 -5.73180281e-09] [-1.50049098e-09 4.13445249e-09 -5.73180281e-09] [-2.83029539e-09 -3.36668955e-09 -5.73180281e-09] [ 4.33078638e-09 -7.67762934e-10 -5.73180281e-09] [ 1.50049098e-09 -4.13445249e-09 -5.73180281e-09] [ 2.83029539e-09 3.36668955e-09 -5.73180281e-09] [-4.33078638e-09 7.67762934e-10 -5.73180281e-09] [ 4.33078638e-09 7.67762934e-10 5.73180281e-09] [-1.50049098e-09 -4.13445249e-09 5.73180281e-09] [-2.83029539e-09 3.36668955e-09 5.73180281e-09] [-4.33078638e-09 -7.67762934e-10 5.73180281e-09] [ 1.50049098e-09 4.13445249e-09 5.73180281e-09] [ 2.83029539e-09 -3.36668955e-09 5.73180281e-09]] stress = [ 4.12857537e-11 4.12857537e-11 -1.91823029e-11 -7.76557261e-34 -1.03464356e-34 -2.25768740e-27] energy per atom = -3.4015791797819936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0