element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 16:28:13 -246.208493 0.538739 BFGS: 1 16:28:13 -246.240536 0.338983 BFGS: 2 16:28:13 -246.256647 0.217612 BFGS: 3 16:28:13 -246.271143 0.284791 BFGS: 4 16:28:13 -246.282375 0.191340 BFGS: 5 16:28:13 -246.286447 0.167238 BFGS: 6 16:28:13 -246.289150 0.140726 BFGS: 7 16:28:13 -246.292649 0.157105 BFGS: 8 16:28:13 -246.296302 0.156340 BFGS: 9 16:28:13 -246.298182 0.075166 BFGS: 10 16:28:13 -246.298803 0.042120 BFGS: 11 16:28:13 -246.299005 0.034466 BFGS: 12 16:28:13 -246.299281 0.035937 BFGS: 13 16:28:13 -246.299483 0.025006 BFGS: 14 16:28:13 -246.299524 0.012425 BFGS: 15 16:28:13 -246.299503 0.012159 BFGS: 16 16:28:13 -246.299507 0.011816 BFGS: 17 16:28:13 -246.299508 0.010837 BFGS: 18 16:28:13 -246.299517 0.016386 BFGS: 19 16:28:13 -246.299546 0.022710 BFGS: 20 16:28:13 -246.299659 0.021193 BFGS: 21 16:28:13 -246.299743 0.010659 BFGS: 22 16:28:13 -246.298737 0.002103 BFGS: 23 16:28:13 -246.298735 0.000095 BFGS: 24 16:28:13 -246.298730 0.000010 BFGS: 25 16:28:13 -246.298734 0.000001 BFGS: 26 16:28:13 -246.298733 0.000000 BFGS: 27 16:28:13 -246.298733 0.000000 Minimization converged after 27 steps. Maximum force component: 7.631223864130002e-09 eV/Angstrom Maximum stress component: 1.1960117459361528e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.22193497e-01 1.46540222e-32 0.00000000e+00] [1.00000000e+00 3.22193497e-01 6.66666667e-01] [6.77806503e-01 6.77806503e-01 3.33333333e-01] [6.77806503e-01 1.13439530e-32 5.00000000e-01] [5.99879868e-17 6.77806503e-01 1.66666667e-01] [3.22193497e-01 3.22193497e-01 8.33333333e-01] [6.13137292e-01 2.26274583e-01 7.50000000e-01] [7.73725417e-01 3.86862708e-01 4.16666667e-01] [6.13137292e-01 3.86862708e-01 8.33333333e-02] [3.86862708e-01 7.73725417e-01 2.50000000e-01] [2.26274583e-01 6.13137292e-01 9.16666667e-01] [3.86862708e-01 6.13137292e-01 5.83333333e-01] [2.33040482e-01 4.66080964e-01 7.50000000e-01] [5.33919036e-01 7.66959518e-01 4.16666667e-01] [2.33040482e-01 7.66959518e-01 8.33333333e-02] [7.66959518e-01 5.33919036e-01 2.50000000e-01] [4.66080964e-01 2.33040482e-01 9.16666667e-01] [7.66959518e-01 2.33040482e-01 5.83333333e-01]] cellpar = Cell([[7.4029690536561645, 2.929440605897848e-19, 1.0102422025835007e-36], [-3.7014845268280823, 6.411159263896286, -9.673254582332638e-37], [-1.1285880384958042e-36, 8.020074717918873e-38, 7.066808730644258]]) forces = [[ 7.63122386e-09 3.01976368e-28 3.89701812e-24] [-3.81561193e-09 6.60883373e-09 7.79403623e-24] [-3.81561193e-09 -6.60883373e-09 3.31246540e-23] [-7.63122386e-09 -5.65676262e-23 1.55880725e-23] [ 3.81561193e-09 -6.60883373e-09 1.55880725e-23] [ 3.81561193e-09 6.60883373e-09 4.42399909e-47] [ 3.25277621e-26 5.02465345e-09 -3.62245987e-46] [-4.35147753e-09 -2.51232672e-09 -4.12699055e-46] [ 4.35147753e-09 -2.51232672e-09 -3.11761449e-23] [-3.25277621e-26 -5.02465345e-09 3.62245987e-46] [ 4.35147753e-09 2.51232672e-09 1.55880725e-23] [-4.35147753e-09 2.51232672e-09 -7.74945042e-46] [-2.61175555e-22 -2.06053248e-09 6.23522899e-23] [ 1.78447347e-09 1.03026624e-09 1.69241484e-46] [-1.78447347e-09 1.03026624e-09 -3.17792947e-46] [ 2.28708716e-22 2.06053248e-09 -1.48551463e-46] [-1.78447347e-09 -1.03026624e-09 -9.35284348e-23] [ 1.78447347e-09 -1.03026624e-09 -1.24704580e-22]] stress = [-3.60542715e-11 -3.60542715e-11 1.19601175e-10 -9.67624772e-29 -2.89515881e-30 6.06654243e-27] energy per atom = -13.683262959482567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0