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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 16:06:55 -179.864050 0.647549 BFGS: 1 16:06:55 -179.965470 0.426173 BFGS: 2 16:06:55 -180.036980 0.237630 BFGS: 3 16:06:56 -180.055423 0.223133 BFGS: 4 16:06:56 -180.081888 0.179982 BFGS: 5 16:06:56 -180.087050 0.165048 BFGS: 6 16:06:56 -180.090734 0.152414 BFGS: 7 16:06:56 -180.092717 0.144630 BFGS: 8 16:06:56 -180.094193 0.137139 BFGS: 9 16:06:56 -180.095371 0.129131 BFGS: 10 16:06:56 -180.097002 0.115302 BFGS: 11 16:06:56 -180.099148 0.097240 BFGS: 12 16:06:56 -180.101826 0.106232 BFGS: 13 16:06:56 -180.104589 0.085087 BFGS: 14 16:06:56 -180.106797 0.066872 BFGS: 15 16:06:57 -180.107960 0.052446 BFGS: 16 16:06:57 -180.108368 0.023605 BFGS: 17 16:06:57 -180.108511 0.022683 BFGS: 18 16:06:57 -180.108600 0.022172 BFGS: 19 16:06:57 -180.108671 0.021668 BFGS: 20 16:06:57 -180.108724 0.021077 BFGS: 21 16:06:57 -180.108781 0.020101 BFGS: 22 16:06:57 -180.108877 0.018016 BFGS: 23 16:06:57 -180.109050 0.024216 BFGS: 24 16:06:57 -180.109282 0.023206 BFGS: 25 16:06:57 -180.109448 0.012394 BFGS: 26 16:06:57 -180.109494 0.002617 BFGS: 27 16:06:57 -180.109498 0.000414 BFGS: 28 16:06:57 -180.109498 0.000091 BFGS: 29 16:06:58 -180.109498 0.000040 BFGS: 30 16:06:58 -180.109498 0.000007 BFGS: 31 16:06:58 -180.109498 0.000002 BFGS: 32 16:06:58 -180.109498 0.000000 BFGS: 33 16:06:58 -180.109498 0.000000 BFGS: 34 16:06:58 -180.109498 0.000000 BFGS: 35 16:06:58 -180.109498 0.000000 Minimization converged after 35 steps. Maximum force component: 5.337739927982194e-09 eV/Angstrom Maximum stress component: 2.7819985029140363e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12440280e-01] [6.66666663e-01 3.33333337e-01 6.12440280e-01] [6.66666663e-01 3.33333337e-01 3.87559720e-01] [3.33333330e-01 6.66666670e-01 3.87559720e-01] [7.57261088e-01 3.33333361e-09 1.12251995e-36] [9.99999997e-01 7.57261095e-01 0.00000000e+00] [2.42738905e-01 2.42738912e-01 1.00324928e-36] [2.42738905e-01 3.33333361e-09 1.41432443e-36] [9.99999997e-01 2.42738912e-01 1.36731379e-36] [7.57261088e-01 7.57261095e-01 3.98298275e-37] [8.67795824e-01 7.35591657e-01 5.00000000e-01] [2.64408343e-01 1.32204176e-01 5.00000000e-01] [8.67795824e-01 1.32204176e-01 5.00000000e-01] [1.32204170e-01 2.64408349e-01 5.00000000e-01] [7.35591651e-01 8.67795830e-01 5.00000000e-01] [1.32204170e-01 8.67795830e-01 5.00000000e-01] [3.78937323e-01 3.33333361e-09 8.09702482e-01] [9.99999997e-01 3.78937330e-01 8.09702482e-01] [6.21062670e-01 6.21062677e-01 8.09702482e-01] [6.21062670e-01 3.33333361e-09 8.09702482e-01] [9.99999997e-01 6.21062677e-01 8.09702482e-01] [3.78937323e-01 3.78937330e-01 8.09702482e-01] [9.99999997e-01 3.78937330e-01 1.90297518e-01] [3.78937323e-01 3.33333361e-09 1.90297518e-01] [6.21062670e-01 6.21062677e-01 1.90297518e-01] [9.99999997e-01 6.21062677e-01 1.90297518e-01] [6.21062670e-01 3.33333361e-09 1.90297518e-01] [3.78937323e-01 3.78937330e-01 1.90297518e-01] [7.89875241e-01 5.79750492e-01 6.85269451e-01] [4.20249508e-01 2.10124759e-01 6.85269451e-01] [7.89875241e-01 2.10124759e-01 6.85269451e-01] [2.10124753e-01 4.20249515e-01 6.85269451e-01] [5.79750485e-01 7.89875247e-01 6.85269451e-01] [2.10124753e-01 7.89875247e-01 6.85269451e-01] [5.79750485e-01 7.89875247e-01 3.14730549e-01] [2.10124753e-01 4.20249515e-01 3.14730549e-01] [2.10124753e-01 7.89875247e-01 3.14730549e-01] [4.20249508e-01 2.10124759e-01 3.14730549e-01] [7.89875241e-01 5.79750492e-01 3.14730549e-01] [7.89875241e-01 2.10124759e-01 3.14730549e-01]] cellpar = Cell([[10.206782263290043, -1.803759789684536e-18, 2.2285914051628013e-37], [-5.103391131645021, 8.839332730905607, -9.854657836835286e-38], [-8.863536497954322e-37, -2.0137838048799583e-37, 10.316904992346531]]) forces = [[ 1.25808305e-31 7.26354585e-32 5.33773993e-09] [-1.67744406e-31 -2.90541834e-31 5.33773993e-09] [ 5.03233218e-31 2.90541834e-31 -5.33773993e-09] [-3.35488812e-31 1.04248037e-46 -5.33773993e-09] [-1.21788500e-09 2.14282432e-28 -2.65918091e-47] [ 6.08942501e-10 -1.05471935e-09 1.17586911e-47] [ 6.08942501e-10 1.05471935e-09 1.48331179e-47] [ 1.21788500e-09 -2.14572974e-28 2.65918091e-47] [-6.08942501e-10 1.05471935e-09 -1.17586911e-47] [-6.08942501e-10 -1.05471935e-09 -1.48331179e-47] [-6.56502088e-27 5.99866444e-11 1.05971393e-32] [-5.19499580e-11 -2.99933222e-11 -1.05971393e-32] [ 5.19499580e-11 -2.99933222e-11 -1.05971393e-32] [ 6.56502088e-27 -5.99866444e-11 -1.05971393e-32] [ 5.19499580e-11 2.99933222e-11 5.29856967e-33] [-5.19499580e-11 2.99933222e-11 -1.09058292e-48] [-9.72116240e-10 1.67871708e-28 5.66876939e-10] [ 4.86058120e-10 -8.41877360e-10 5.66876939e-10] [ 4.86058120e-10 8.41877360e-10 5.66876939e-10] [ 9.72116240e-10 -1.72084565e-28 5.66876939e-10] [-4.86058120e-10 8.41877360e-10 5.66876939e-10] [-4.86058120e-10 -8.41877360e-10 5.66876939e-10] [ 4.86058120e-10 -8.41877360e-10 -5.66876939e-10] [-9.72116240e-10 1.73101461e-28 -5.66876939e-10] [ 4.86058120e-10 8.41877360e-10 -5.66876939e-10] [-4.86058120e-10 8.41877360e-10 -5.66876939e-10] [ 9.72116240e-10 -1.71212939e-28 -5.66876939e-10] [-4.86058120e-10 -8.41877360e-10 -5.66876939e-10] [-1.77533857e-25 1.04993890e-09 -1.22318729e-09] [-9.09273762e-10 -5.24969451e-10 -1.22318729e-09] [ 9.09273762e-10 -5.24969451e-10 -1.22318729e-09] [-2.92612958e-26 -1.04993890e-09 -1.22318729e-09] [ 9.09273762e-10 5.24969451e-10 -1.22318729e-09] [-9.09273762e-10 5.24969451e-10 -1.22318729e-09] [ 9.09273762e-10 5.24969451e-10 1.22318729e-09] [ 1.77533857e-25 -1.04993890e-09 1.22318729e-09] [-9.09273762e-10 5.24969451e-10 1.22318729e-09] [-9.09273762e-10 -5.24969451e-10 1.22318729e-09] [-1.02658273e-25 1.04993890e-09 1.22318729e-09] [ 9.09273762e-10 -5.24969451e-10 1.22318729e-09]] stress = [ 2.78199850e-11 2.78199850e-11 1.72647647e-11 1.26150310e-33 3.12141067e-34 -3.58736372e-27] energy per atom = -4.5027374464379 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0