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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_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 16:07:28 -168.949635 0.625617 BFGS: 1 16:07:28 -169.023439 0.421059 BFGS: 2 16:07:28 -169.092953 0.234514 BFGS: 3 16:07:28 -169.106614 0.221718 BFGS: 4 16:07:28 -169.131759 0.181674 BFGS: 5 16:07:28 -169.138140 0.167823 BFGS: 6 16:07:28 -169.143340 0.156349 BFGS: 7 16:07:28 -169.146376 0.149496 BFGS: 8 16:07:28 -169.149309 0.140878 BFGS: 9 16:07:28 -169.152342 0.128681 BFGS: 10 16:07:28 -169.156892 0.120235 BFGS: 11 16:07:28 -169.162442 0.150604 BFGS: 12 16:07:28 -169.167742 0.144080 BFGS: 13 16:07:28 -169.171456 0.094232 BFGS: 14 16:07:28 -169.173663 0.047628 BFGS: 15 16:07:28 -169.174708 0.036729 BFGS: 16 16:07:28 -169.175023 0.015289 BFGS: 17 16:07:28 -169.175090 0.014171 BFGS: 18 16:07:28 -169.175118 0.013405 BFGS: 19 16:07:28 -169.175145 0.012448 BFGS: 20 16:07:28 -169.175165 0.011858 BFGS: 21 16:07:28 -169.175181 0.011676 BFGS: 22 16:07:28 -169.175200 0.011575 BFGS: 23 16:07:28 -169.175235 0.011120 BFGS: 24 16:07:28 -169.175298 0.013384 BFGS: 25 16:07:28 -169.175384 0.013967 BFGS: 26 16:07:28 -169.175451 0.008412 BFGS: 27 16:07:28 -169.175473 0.003207 BFGS: 28 16:07:28 -169.175476 0.000700 BFGS: 29 16:07:28 -169.175476 0.000241 BFGS: 30 16:07:28 -169.175476 0.000060 BFGS: 31 16:07:28 -169.175476 0.000015 BFGS: 32 16:07:28 -169.175476 0.000005 BFGS: 33 16:07:28 -169.175476 0.000001 BFGS: 34 16:07:28 -169.175476 0.000000 BFGS: 35 16:07:28 -169.175476 0.000000 BFGS: 36 16:07:28 -169.175476 0.000000 Minimization converged after 36 steps. Maximum force component: 1.6668071385245584e-09 eV/Angstrom Maximum stress component: 5.011186144411483e-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 6.12510934e-01] [6.66666663e-01 3.33333337e-01 6.12510934e-01] [6.66666663e-01 3.33333337e-01 3.87489066e-01] [3.33333330e-01 6.66666670e-01 3.87489066e-01] [7.56547304e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56547311e-01 6.06250276e-36] [2.43452689e-01 2.43452696e-01 0.00000000e+00] [2.43452689e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.43452696e-01 7.45694790e-37] [7.56547304e-01 7.56547311e-01 6.86477204e-36] [8.67637270e-01 7.35274550e-01 5.00000000e-01] [2.64725450e-01 1.32362730e-01 5.00000000e-01] [8.67637270e-01 1.32362730e-01 5.00000000e-01] [1.32362723e-01 2.64725457e-01 5.00000000e-01] [7.35274543e-01 8.67637277e-01 5.00000000e-01] [1.32362723e-01 8.67637277e-01 5.00000000e-01] [3.79001602e-01 3.33333361e-09 8.09724143e-01] [9.99999997e-01 3.79001609e-01 8.09724143e-01] [6.20998391e-01 6.20998398e-01 8.09724143e-01] [6.20998391e-01 3.33333361e-09 8.09724143e-01] [9.99999997e-01 6.20998398e-01 8.09724143e-01] [3.79001602e-01 3.79001609e-01 8.09724143e-01] [9.99999997e-01 3.79001609e-01 1.90275857e-01] [3.79001602e-01 3.33333361e-09 1.90275857e-01] [6.20998391e-01 6.20998398e-01 1.90275857e-01] [9.99999997e-01 6.20998398e-01 1.90275857e-01] [6.20998391e-01 3.33333361e-09 1.90275857e-01] [3.79001602e-01 3.79001609e-01 1.90275857e-01] [7.90209484e-01 5.80418978e-01 6.85603849e-01] [4.19581022e-01 2.09790516e-01 6.85603849e-01] [7.90209484e-01 2.09790516e-01 6.85603849e-01] [2.09790509e-01 4.19581029e-01 6.85603849e-01] [5.80418971e-01 7.90209491e-01 6.85603849e-01] [2.09790509e-01 7.90209491e-01 6.85603849e-01] [5.80418971e-01 7.90209491e-01 3.14396151e-01] [2.09790509e-01 4.19581029e-01 3.14396151e-01] [2.09790509e-01 7.90209491e-01 3.14396151e-01] [4.19581022e-01 2.09790516e-01 3.14396151e-01] [7.90209484e-01 5.80418978e-01 3.14396151e-01] [7.90209484e-01 2.09790516e-01 3.14396151e-01]] cellpar = Cell([[10.176951556862889, -2.480563951659627e-18, 1.5959400332495638e-37], [-5.0884757784314445, 8.81349858132685, -1.0806196120703603e-37], [3.4754331054538013e-37, 1.571187228696453e-37, 10.315742045016108]]) forces = [[-1.67254150e-30 1.73815612e-30 -1.22967505e-09] [ 1.67254150e-30 -5.79385372e-31 -1.22967505e-09] [ 2.25793103e-30 -1.59330977e-30 1.22967505e-09] [-1.83979565e-30 1.15877074e-30 1.22967505e-09] [ 9.60408210e-10 -2.34237931e-28 -3.70858068e-32] [-4.80204105e-10 8.31737908e-10 -1.01979059e-47] [-4.80204105e-10 -8.31737908e-10 -1.58939172e-32] [-9.60408210e-10 2.34237931e-28 -2.64898620e-32] [ 4.80204105e-10 -8.31737908e-10 1.58939172e-32] [ 4.80204105e-10 8.31737908e-10 3.70858068e-32] [ 1.89634891e-26 -5.64465899e-10 1.81024659e-48] [ 4.88841808e-10 2.82232949e-10 6.76084825e-48] [-4.88841808e-10 2.82232949e-10 -8.57109485e-48] [-1.36429285e-25 5.64465899e-10 -1.81024659e-48] [-4.88841808e-10 -2.82232949e-10 -6.76084825e-48] [ 4.88841808e-10 -2.82232949e-10 8.57109485e-48] [-1.88637860e-10 4.68482961e-29 -3.60254984e-10] [ 9.43189299e-11 -1.63365179e-10 -3.60254984e-10] [ 9.43189299e-11 1.63365179e-10 -3.60254984e-10] [ 1.88637860e-10 -4.71379888e-29 -3.60254984e-10] [-9.43189299e-11 1.63365179e-10 -3.60254984e-10] [-9.43189299e-11 -1.63365179e-10 -3.60254984e-10] [ 9.43189299e-11 -1.63365179e-10 3.60254984e-10] [-1.88637860e-10 4.71379888e-29 3.60254984e-10] [ 9.43189299e-11 1.63365179e-10 3.60254984e-10] [-9.43189299e-11 1.63365179e-10 3.60254984e-10] [ 1.88637860e-10 -4.53998327e-29 3.60254984e-10] [-9.43189299e-11 -1.63365179e-10 3.60254984e-10] [-3.48177589e-25 1.66680714e-09 2.53560873e-10] [-1.44349733e-09 -8.33403569e-10 2.53560873e-10] [ 1.44349733e-09 -8.33403569e-10 2.53560873e-10] [ 8.51095575e-26 -1.66680714e-09 2.53560873e-10] [ 1.44349733e-09 8.33403569e-10 2.53560873e-10] [-1.44349733e-09 8.33403569e-10 2.53560873e-10] [ 1.44349733e-09 8.33403569e-10 -2.53560873e-10] [ 4.79711605e-25 -1.66680714e-09 -2.53560873e-10] [-1.44349733e-09 8.33403569e-10 -2.53560873e-10] [-1.44349733e-09 -8.33403569e-10 -2.53560873e-10] [ 4.64244585e-26 1.66680714e-09 -2.53560873e-10] [ 1.44349733e-09 -8.33403569e-10 -2.53560873e-10]] stress = [ 5.01118614e-12 5.01118614e-12 -1.95111536e-14 -9.03816755e-34 -3.13091308e-34 -5.92399289e-28] energy per atom = -4.229386904146267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0