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 15:16:10 -129.441335 1.6949 BFGS: 1 15:16:10 -129.584876 1.6789 BFGS: 2 15:16:10 -129.859957 1.6448 BFGS: 3 15:16:10 -130.115556 1.6101 BFGS: 4 15:16:10 -130.356588 1.5748 BFGS: 5 15:16:10 -130.586212 1.5392 BFGS: 6 15:16:10 -130.806532 1.5033 BFGS: 7 15:16:10 -131.018989 1.4671 BFGS: 8 15:16:10 -131.224595 1.4308 BFGS: 9 15:16:10 -131.424067 1.3943 BFGS: 10 15:16:10 -131.617922 1.3576 BFGS: 11 15:16:10 -131.806531 1.3208 BFGS: 12 15:16:10 -131.990162 1.2838 BFGS: 13 15:16:10 -132.169004 1.2467 BFGS: 14 15:16:10 -132.343190 1.2095 BFGS: 15 15:16:10 -132.512807 1.1722 BFGS: 16 15:16:10 -132.677907 1.1347 BFGS: 17 15:16:10 -132.838517 1.0971 BFGS: 18 15:16:10 -132.994642 1.0594 BFGS: 19 15:16:10 -133.146273 1.0215 BFGS: 20 15:16:10 -133.293383 0.9835 BFGS: 21 15:16:10 -133.435939 0.9453 BFGS: 22 15:16:10 -133.573898 0.9069 BFGS: 23 15:16:10 -133.707207 0.8685 BFGS: 24 15:16:10 -133.835812 0.8298 BFGS: 25 15:16:10 -133.959651 0.7910 BFGS: 26 15:16:10 -134.078659 0.7520 BFGS: 27 15:16:10 -134.192767 0.7128 BFGS: 28 15:16:10 -134.301903 0.6734 BFGS: 29 15:16:10 -134.405993 0.6338 BFGS: 30 15:16:10 -134.504959 0.5941 BFGS: 31 15:16:10 -134.598721 0.5541 BFGS: 32 15:16:10 -134.687197 0.5140 BFGS: 33 15:16:10 -134.770302 0.4736 BFGS: 34 15:16:10 -134.847948 0.4331 BFGS: 35 15:16:10 -134.920044 0.3923 BFGS: 36 15:16:10 -134.986496 0.3513 BFGS: 37 15:16:10 -135.047207 0.3102 BFGS: 38 15:16:10 -135.102073 0.2688 BFGS: 39 15:16:10 -135.150990 0.2304 BFGS: 40 15:16:10 -135.193843 0.2116 BFGS: 41 15:16:10 -135.230512 0.1912 BFGS: 42 15:16:11 -135.260872 0.1688 BFGS: 43 15:16:11 -135.284787 0.1442 BFGS: 44 15:16:11 -135.302125 0.1165 BFGS: 45 15:16:11 -135.312795 0.0840 BFGS: 46 15:16:11 -135.316850 0.0566 BFGS: 47 15:16:11 -135.319442 0.0563 BFGS: 48 15:16:11 -135.325040 0.0457 BFGS: 49 15:16:11 -135.327223 0.0241 BFGS: 50 15:16:11 -135.327708 0.0191 BFGS: 51 15:16:11 -135.327748 0.0205 BFGS: 52 15:16:11 -135.327771 0.0205 BFGS: 53 15:16:11 -135.327816 0.0195 BFGS: 54 15:16:11 -135.327863 0.0177 BFGS: 55 15:16:11 -135.327904 0.0157 BFGS: 56 15:16:11 -135.327941 0.0142 BFGS: 57 15:16:11 -135.328002 0.0134 BFGS: 58 15:16:11 -135.328125 0.0118 BFGS: 59 15:16:11 -135.328349 0.0104 BFGS: 60 15:16:11 -135.328631 0.0142 BFGS: 61 15:16:11 -135.328825 0.0123 BFGS: 62 15:16:11 -135.328889 0.0070 BFGS: 63 15:16:11 -135.328906 0.0036 BFGS: 64 15:16:11 -135.328915 0.0035 BFGS: 65 15:16:11 -135.328920 0.0025 BFGS: 66 15:16:11 -135.328922 0.0014 BFGS: 67 15:16:11 -135.328922 0.0006 BFGS: 68 15:16:11 -135.328923 0.0003 BFGS: 69 15:16:11 -135.328923 0.0001 BFGS: 70 15:16:11 -135.328923 0.0001 BFGS: 71 15:16:11 -135.328923 0.0001 BFGS: 72 15:16:11 -135.328923 0.0000 BFGS: 73 15:16:11 -135.328923 0.0000 BFGS: 74 15:16:11 -135.328923 0.0000 BFGS: 75 15:16:11 -135.328923 0.0000 BFGS: 76 15:16:11 -135.328923 0.0000 BFGS: 77 15:16:11 -135.328923 0.0000 BFGS: 78 15:16:11 -135.328923 0.0000 BFGS: 79 15:16:11 -135.328923 0.0000 BFGS: 80 15:16:11 -135.328923 0.0000 BFGS: 81 15:16:11 -135.328923 0.0000 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