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 16:07:24 -129.441335 1.694920 BFGS: 1 16:07:24 -129.584876 1.678862 BFGS: 2 16:07:24 -129.859957 1.644835 BFGS: 3 16:07:24 -130.115556 1.610093 BFGS: 4 16:07:24 -130.356588 1.574840 BFGS: 5 16:07:24 -130.586212 1.539208 BFGS: 6 16:07:24 -130.806532 1.503284 BFGS: 7 16:07:24 -131.018989 1.467126 BFGS: 8 16:07:24 -131.224595 1.430773 BFGS: 9 16:07:24 -131.424067 1.394251 BFGS: 10 16:07:24 -131.617922 1.357578 BFGS: 11 16:07:24 -131.806531 1.320764 BFGS: 12 16:07:24 -131.990162 1.283816 BFGS: 13 16:07:24 -132.169004 1.246738 BFGS: 14 16:07:24 -132.343190 1.209531 BFGS: 15 16:07:25 -132.512807 1.172194 BFGS: 16 16:07:25 -132.677907 1.134725 BFGS: 17 16:07:25 -132.838517 1.097121 BFGS: 18 16:07:25 -132.994642 1.059380 BFGS: 19 16:07:25 -133.146273 1.021496 BFGS: 20 16:07:25 -133.293383 0.983466 BFGS: 21 16:07:25 -133.435939 0.945285 BFGS: 22 16:07:25 -133.573898 0.906948 BFGS: 23 16:07:25 -133.707207 0.868451 BFGS: 24 16:07:25 -133.835812 0.829790 BFGS: 25 16:07:25 -133.959651 0.790958 BFGS: 26 16:07:25 -134.078659 0.751952 BFGS: 27 16:07:25 -134.192767 0.712766 BFGS: 28 16:07:25 -134.301903 0.673397 BFGS: 29 16:07:25 -134.405993 0.633839 BFGS: 30 16:07:25 -134.504959 0.594089 BFGS: 31 16:07:25 -134.598721 0.554143 BFGS: 32 16:07:25 -134.687197 0.513996 BFGS: 33 16:07:25 -134.770302 0.473646 BFGS: 34 16:07:25 -134.847948 0.433089 BFGS: 35 16:07:25 -134.920044 0.392322 BFGS: 36 16:07:25 -134.986496 0.351344 BFGS: 37 16:07:25 -135.047207 0.310154 BFGS: 38 16:07:25 -135.102073 0.268751 BFGS: 39 16:07:25 -135.150990 0.230431 BFGS: 40 16:07:25 -135.193843 0.211650 BFGS: 41 16:07:25 -135.230512 0.191199 BFGS: 42 16:07:25 -135.260872 0.168834 BFGS: 43 16:07:25 -135.284787 0.144161 BFGS: 44 16:07:25 -135.302125 0.116455 BFGS: 45 16:07:25 -135.312795 0.084030 BFGS: 46 16:07:25 -135.316850 0.056555 BFGS: 47 16:07:25 -135.319442 0.056316 BFGS: 48 16:07:25 -135.325040 0.045730 BFGS: 49 16:07:25 -135.327223 0.024092 BFGS: 50 16:07:25 -135.327708 0.019106 BFGS: 51 16:07:25 -135.327748 0.020547 BFGS: 52 16:07:25 -135.327771 0.020480 BFGS: 53 16:07:25 -135.327816 0.019463 BFGS: 54 16:07:25 -135.327863 0.017663 BFGS: 55 16:07:25 -135.327904 0.015705 BFGS: 56 16:07:26 -135.327941 0.014229 BFGS: 57 16:07:26 -135.328002 0.013401 BFGS: 58 16:07:26 -135.328125 0.011751 BFGS: 59 16:07:26 -135.328349 0.010376 BFGS: 60 16:07:26 -135.328631 0.014178 BFGS: 61 16:07:26 -135.328825 0.012252 BFGS: 62 16:07:26 -135.328889 0.007015 BFGS: 63 16:07:26 -135.328906 0.003552 BFGS: 64 16:07:26 -135.328915 0.003489 BFGS: 65 16:07:26 -135.328920 0.002486 BFGS: 66 16:07:26 -135.328922 0.001356 BFGS: 67 16:07:26 -135.328922 0.000645 BFGS: 68 16:07:26 -135.328923 0.000250 BFGS: 69 16:07:26 -135.328923 0.000121 BFGS: 70 16:07:26 -135.328923 0.000086 BFGS: 71 16:07:26 -135.328923 0.000050 BFGS: 72 16:07:26 -135.328923 0.000025 BFGS: 73 16:07:26 -135.328923 0.000011 BFGS: 74 16:07:26 -135.328923 0.000004 BFGS: 75 16:07:26 -135.328923 0.000002 BFGS: 76 16:07:26 -135.328923 0.000001 BFGS: 77 16:07:26 -135.328923 0.000000 BFGS: 78 16:07:26 -135.328923 0.000000 BFGS: 79 16:07:26 -135.328923 0.000000 BFGS: 80 16:07:26 -135.328923 0.000000 BFGS: 81 16:07:26 -135.328923 0.000000 Minimization converged after 81 steps. Maximum force component: 9.061630878326803e-09 eV/Angstrom Maximum stress component: 8.016279768907872e-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 0.00000000e+00] [9.99999997e-01 7.60413742e-01 0.00000000e+00] [2.39586258e-01 2.39586264e-01 0.00000000e+00] [2.39586258e-01 3.33333361e-09 1.90098920e-36] [9.99999997e-01 2.39586264e-01 3.06189828e-36] [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, 7.112146067592822e-17, 2.8374338323338066e-38], [-4.82990532010631, 8.365641410171337, 3.944120557243541e-37], [-4.212544043241501e-37, -7.038828010494133e-37, 9.800062866401726]]) forces = [[-4.12649716e-46 1.09988791e-30 9.06163088e-09] [ 9.52530871e-31 -1.64983186e-30 9.06163088e-09] [ 9.52530871e-31 6.57858547e-46 -9.06163088e-09] [-2.54008232e-30 1.64983186e-30 -9.06163088e-09] [-7.20825660e-10 -5.30702388e-27 -2.11732423e-48] [ 3.60412830e-10 -6.24253333e-10 -2.94314600e-47] [ 3.60412830e-10 6.24253333e-10 3.15487842e-47] [ 7.20825660e-10 5.30702388e-27 2.11732423e-48] [-3.60412830e-10 6.24253333e-10 2.94314600e-47] [-3.60412830e-10 -6.24253333e-10 -3.15487842e-47] [ 1.03017022e-24 -4.55211403e-09 -2.22336839e-46] [ 3.94224639e-09 2.27605702e-09 1.22748215e-46] [-3.94224639e-09 2.27605702e-09 9.95886237e-47] [-1.03017022e-24 4.55211403e-09 2.22336839e-46] [-3.94224639e-09 -2.27605702e-09 -1.22748215e-46] [ 3.94224639e-09 -2.27605702e-09 -9.95886237e-47] [ 3.92739268e-09 2.89156028e-26 3.89481521e-09] [-1.96369634e-09 3.40122183e-09 3.89481521e-09] [-1.96369634e-09 -3.40122183e-09 3.89481521e-09] [-3.92739268e-09 -2.89151904e-26 3.89481521e-09] [ 1.96369634e-09 -3.40122183e-09 3.89481521e-09] [ 1.96369634e-09 3.40122183e-09 3.89481521e-09] [-1.96369634e-09 3.40122183e-09 -3.89481521e-09] [ 3.92739268e-09 2.89156028e-26 -3.89481521e-09] [-1.96369634e-09 -3.40122183e-09 -3.89481521e-09] [ 1.96369634e-09 -3.40122183e-09 -3.89481521e-09] [-3.92739268e-09 -2.89151904e-26 -3.89481521e-09] [ 1.96369634e-09 3.40122183e-09 -3.89481521e-09] [ 8.84900744e-29 -4.51744595e-11 -6.26529082e-09] [ 3.91222295e-11 2.25872297e-11 -6.26529082e-09] [-3.91222295e-11 2.25872297e-11 -6.26529082e-09] [-6.55083861e-27 4.51744595e-11 -6.26529082e-09] [-3.91222295e-11 -2.25872297e-11 -6.26529082e-09] [ 3.91222295e-11 -2.25872297e-11 -6.26529082e-09] [-3.91222295e-11 -2.25872297e-11 6.26529082e-09] [-6.55083861e-27 4.51744595e-11 6.26529082e-09] [ 3.91222295e-11 -2.25872297e-11 6.26529082e-09] [ 3.91222295e-11 2.25872297e-11 6.26529082e-09] [ 6.55083861e-27 -4.51744595e-11 6.26529082e-09] [-3.91222295e-11 2.25872297e-11 6.26529082e-09]] stress = [-6.07836447e-12 -6.07836447e-12 8.01627977e-12 -8.11570666e-49 -2.79095038e-49 9.02091846e-28] energy per atom = -3.3832230651649917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0