element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 16:37:20 -53.801020 1.191826 BFGS: 1 16:37:21 -54.276325 0.889459 BFGS: 2 16:37:21 -54.708449 0.341969 BFGS: 3 16:37:21 -54.738685 0.320047 BFGS: 4 16:37:21 -54.824458 0.102093 BFGS: 5 16:37:22 -54.827725 0.071171 BFGS: 6 16:37:22 -54.832208 0.068367 BFGS: 7 16:37:22 -54.833971 0.045880 BFGS: 8 16:37:22 -54.834673 0.042665 BFGS: 9 16:37:22 -54.834928 0.041493 BFGS: 10 16:37:23 -54.835340 0.040011 BFGS: 11 16:37:23 -54.835838 0.038558 BFGS: 12 16:37:23 -54.836387 0.038183 BFGS: 13 16:37:23 -54.836970 0.038649 BFGS: 14 16:37:23 -54.837789 0.036188 BFGS: 15 16:37:23 -54.838963 0.041857 BFGS: 16 16:37:24 -54.840163 0.034432 BFGS: 17 16:37:24 -54.840820 0.029260 BFGS: 18 16:37:24 -54.841066 0.028140 BFGS: 19 16:37:24 -54.841276 0.026560 BFGS: 20 16:37:24 -54.841734 0.030722 BFGS: 21 16:37:24 -54.842611 0.043654 BFGS: 22 16:37:25 -54.843860 0.045629 BFGS: 23 16:37:25 -54.844776 0.027058 BFGS: 24 16:37:25 -54.845049 0.013817 BFGS: 25 16:37:25 -54.845078 0.012420 BFGS: 26 16:37:25 -54.845083 0.011838 BFGS: 27 16:37:25 -54.845094 0.010819 BFGS: 28 16:37:25 -54.845122 0.009238 BFGS: 29 16:37:25 -54.845194 0.007042 BFGS: 30 16:37:25 -54.845367 0.011144 BFGS: 31 16:37:26 -54.845736 0.015651 BFGS: 32 16:37:26 -54.846270 0.016995 BFGS: 33 16:37:26 -54.846819 0.012837 BFGS: 34 16:37:26 -54.847094 0.004484 BFGS: 35 16:37:26 -54.847132 0.000982 BFGS: 36 16:37:26 -54.847135 0.000047 BFGS: 37 16:37:26 -54.847135 0.000011 BFGS: 38 16:37:26 -54.847135 0.000001 BFGS: 39 16:37:26 -54.847135 0.000000 BFGS: 40 16:37:27 -54.847135 0.000000 BFGS: 41 16:37:27 -54.847135 0.000000 Minimization converged after 41 steps. Maximum force component: 2.903364570335513e-09 eV/Angstrom Maximum stress component: 6.978550097529763e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.21715702e-53] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.67375610e-37 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.64055908e-01 9.28111816e-01 2.50000000e-01] [7.18881837e-02 5.35944092e-01 2.50000000e-01] [4.64055908e-01 5.35944092e-01 2.50000000e-01] [5.35944092e-01 7.18881837e-02 7.50000000e-01] [9.28111816e-01 4.64055908e-01 7.50000000e-01] [5.35944092e-01 4.64055908e-01 7.50000000e-01] [2.49773780e-01 4.99547560e-01 4.12245039e-01] [5.00452440e-01 7.50226220e-01 4.12245039e-01] [2.49773780e-01 7.50226220e-01 4.12245039e-01] [7.50226220e-01 5.00452440e-01 9.12245039e-01] [4.99547560e-01 2.49773780e-01 9.12245039e-01] [7.50226220e-01 2.49773780e-01 9.12245039e-01] [4.99547560e-01 2.49773780e-01 5.87754961e-01] [7.50226220e-01 5.00452440e-01 5.87754961e-01] [7.50226220e-01 2.49773780e-01 5.87754961e-01] [5.00452440e-01 7.50226220e-01 8.77549613e-02] [2.49773780e-01 4.99547560e-01 8.77549613e-02] [2.49773780e-01 7.50226220e-01 8.77549613e-02] [4.32952006e-01 8.65904013e-01 3.95912511e-01] [1.34095987e-01 5.67047994e-01 3.95912511e-01] [4.32952006e-01 5.67047994e-01 3.95912511e-01] [5.67047994e-01 1.34095987e-01 8.95912511e-01] [8.65904013e-01 4.32952006e-01 8.95912511e-01] [5.67047994e-01 4.32952006e-01 8.95912511e-01] [8.65904013e-01 4.32952006e-01 6.04087489e-01] [5.67047994e-01 1.34095987e-01 6.04087489e-01] [5.67047994e-01 4.32952006e-01 6.04087489e-01] [1.34095987e-01 5.67047994e-01 1.04087489e-01] [4.32952006e-01 8.65904013e-01 1.04087489e-01] [4.32952006e-01 5.67047994e-01 1.04087489e-01]] cellpar = Cell([[9.993311535080203, 4.039392457152604e-18, 1.0493362855615977e-37], [-4.996655767540101, 8.654461657311503, 4.756928120157446e-37], [-1.6741124657316194e-36, -6.358876265711317e-36, 10.293318265125947]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.76326202e-26 2.90336457e-09 1.77184903e-46] [-2.51438747e-09 -1.45168229e-09 -1.14994490e-46] [ 2.51438747e-09 -1.45168229e-09 -6.21904123e-47] [ 1.76326202e-26 -2.90336457e-09 2.53749886e-31] [ 2.51438747e-09 1.45168229e-09 1.69166591e-31] [-2.51438747e-09 1.45168229e-09 6.21904123e-47] [-3.75694623e-26 1.10033595e-09 -9.38562066e-10] [-9.52918890e-10 -5.50167977e-10 -9.38562066e-10] [ 9.52918890e-10 -5.50167977e-10 -9.38562066e-10] [ 3.75694623e-26 -1.10033595e-09 -9.38562066e-10] [ 9.52918890e-10 5.50167977e-10 -9.38562066e-10] [-9.52918890e-10 5.50167977e-10 -9.38562066e-10] [ 9.52918890e-10 5.50167977e-10 9.38562066e-10] [-1.69225691e-25 -1.10033595e-09 9.38562066e-10] [-9.52918890e-10 5.50167977e-10 9.38562066e-10] [-9.52918890e-10 -5.50167977e-10 9.38562066e-10] [-1.40967039e-25 1.10033595e-09 9.38562066e-10] [ 9.52918890e-10 -5.50167977e-10 9.38562066e-10] [ 2.37083004e-25 -1.05175222e-09 1.96061599e-09] [ 9.10844141e-10 5.25876110e-10 1.96061599e-09] [-9.10844141e-10 5.25876110e-10 1.96061599e-09] [-1.07922480e-25 1.05175222e-09 1.96061599e-09] [-9.10844141e-10 -5.25876110e-10 1.96061599e-09] [ 9.10844141e-10 -5.25876110e-10 1.96061599e-09] [-9.10844141e-10 -5.25876110e-10 -1.96061599e-09] [-2.37083004e-25 1.05175222e-09 -1.96061599e-09] [ 9.10844141e-10 -5.25876110e-10 -1.96061599e-09] [ 9.10844141e-10 5.25876110e-10 -1.96061599e-09] [-1.24635621e-25 -1.05175222e-09 -1.96061599e-09] [-9.10844141e-10 5.25876110e-10 -1.96061599e-09]] stress = [-6.97855010e-12 -6.97855010e-12 1.10788797e-12 1.15303836e-35 -1.99712101e-35 9.00764446e-28] energy per atom = -1.5235315202375128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0