element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 09:12:32 -50.465103 0.793665 BFGS: 1 09:12:32 -50.548344 0.634396 BFGS: 2 09:12:32 -50.714136 0.212861 BFGS: 3 09:12:32 -50.728408 0.206626 BFGS: 4 09:12:32 -50.792084 0.152640 BFGS: 5 09:12:32 -50.803387 0.161116 BFGS: 6 09:12:32 -50.814209 0.166441 BFGS: 7 09:12:32 -50.829115 0.170954 BFGS: 8 09:12:32 -50.854257 0.184545 BFGS: 9 09:12:32 -50.876918 0.175021 BFGS: 10 09:12:33 -50.890693 0.169416 BFGS: 11 09:12:33 -50.899742 0.162050 BFGS: 12 09:12:33 -50.909447 0.151587 BFGS: 13 09:12:33 -50.919349 0.139324 BFGS: 14 09:12:33 -50.926725 0.130691 BFGS: 15 09:12:33 -50.931140 0.128315 BFGS: 16 09:12:33 -50.935205 0.128767 BFGS: 17 09:12:33 -50.941597 0.130198 BFGS: 18 09:12:33 -50.949918 0.130736 BFGS: 19 09:12:33 -50.958213 0.128435 BFGS: 20 09:12:33 -50.966054 0.173790 BFGS: 21 09:12:33 -50.975187 0.198685 BFGS: 22 09:12:34 -50.984979 0.201422 BFGS: 23 09:12:34 -50.995124 0.191706 BFGS: 24 09:12:34 -51.005268 0.174734 BFGS: 25 09:12:34 -51.015089 0.153359 BFGS: 26 09:12:34 -51.024311 0.129373 BFGS: 27 09:12:34 -51.032709 0.109179 BFGS: 28 09:12:34 -51.040195 0.091968 BFGS: 29 09:12:34 -51.046640 0.074948 BFGS: 30 09:12:34 -51.051986 0.073023 BFGS: 31 09:12:34 -51.056260 0.070308 BFGS: 32 09:12:34 -51.059557 0.066641 BFGS: 33 09:12:34 -51.062055 0.061727 BFGS: 34 09:12:34 -51.064067 0.062765 BFGS: 35 09:12:34 -51.066150 0.075406 BFGS: 36 09:12:34 -51.068971 0.076911 BFGS: 37 09:12:35 -51.072877 0.056799 BFGS: 38 09:12:35 -51.075477 0.031935 BFGS: 39 09:12:35 -51.076125 0.023865 BFGS: 40 09:12:35 -51.076221 0.023114 BFGS: 41 09:12:35 -51.076275 0.022295 BFGS: 42 09:12:35 -51.076378 0.021042 BFGS: 43 09:12:36 -51.076509 0.019965 BFGS: 44 09:12:36 -51.076609 0.019800 BFGS: 45 09:12:36 -51.076649 0.020308 BFGS: 46 09:12:36 -51.076668 0.020736 BFGS: 47 09:12:36 -51.076700 0.021158 BFGS: 48 09:12:36 -51.076768 0.021348 BFGS: 49 09:12:36 -51.076916 0.020643 BFGS: 50 09:12:36 -51.077194 0.019274 BFGS: 51 09:12:36 -51.077593 0.021672 BFGS: 52 09:12:36 -51.077928 0.014471 BFGS: 53 09:12:37 -51.078054 0.004750 BFGS: 54 09:12:37 -51.078075 0.000689 BFGS: 55 09:12:37 -51.078077 0.000315 BFGS: 56 09:12:37 -51.078077 0.000118 BFGS: 57 09:12:37 -51.078077 0.000014 BFGS: 58 09:12:37 -51.078077 0.000001 BFGS: 59 09:12:37 -51.078077 0.000000 BFGS: 60 09:12:37 -51.078077 0.000000 BFGS: 61 09:12:37 -51.078077 0.000000 Minimization converged after 61 steps. Maximum force component: 4.142824804852693e-09 eV/Angstrom Maximum stress component: 9.279731590769748e-11 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 1.00538658e-33 8.12195515e-01] [1.00000000e+00 5.00000000e-01 1.45528848e-01] [5.00000000e-01 5.00000000e-01 4.78862181e-01] [1.00000000e+00 5.00000000e-01 5.21137819e-01] [5.00000000e-01 0.00000000e+00 1.87804485e-01] [5.00000000e-01 5.00000000e-01 8.54471152e-01] [7.99100893e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.99100893e-01 8.33333333e-01] [2.00899107e-01 2.00899107e-01 1.66666667e-01] [2.00899107e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.00899107e-01 8.33333333e-01] [7.99100893e-01 7.99100893e-01 1.66666667e-01] [7.96712181e-01 5.93424363e-01 0.00000000e+00] [4.06575637e-01 2.03287819e-01 3.33333333e-01] [7.96712181e-01 2.03287819e-01 6.66666667e-01] [2.03287819e-01 4.06575637e-01 5.98088429e-32] [5.93424363e-01 7.96712181e-01 3.33333333e-01] [2.03287819e-01 7.96712181e-01 6.66666667e-01] [6.08490076e-01 2.16980153e-01 5.00000000e-01] [7.83019847e-01 3.91509924e-01 8.33333333e-01] [6.08490076e-01 3.91509924e-01 1.66666667e-01] [3.91509924e-01 7.83019847e-01 5.00000000e-01] [2.16980153e-01 6.08490076e-01 8.33333333e-01] [3.91509924e-01 6.08490076e-01 1.66666667e-01] [5.80040254e-01 7.60597453e-01 4.51480052e-01] [2.39402547e-01 8.19442801e-01 7.84813385e-01] [1.80557199e-01 4.19959746e-01 1.18146719e-01] [4.19959746e-01 2.39402547e-01 4.51480052e-01] [7.60597453e-01 1.80557199e-01 7.84813385e-01] [8.19442801e-01 5.80040254e-01 1.18146719e-01] [7.60597453e-01 5.80040254e-01 8.81853281e-01] [8.19442801e-01 2.39402547e-01 5.48519948e-01] [4.19959746e-01 1.80557199e-01 2.15186615e-01] [2.39402547e-01 4.19959746e-01 8.81853281e-01] [1.80557199e-01 7.60597453e-01 5.48519948e-01] [5.80040254e-01 8.19442801e-01 2.15186615e-01]] cellpar = Cell([[7.083991202973386, -1.1787985650646295e-17, 3.828212826014856e-37], [-3.541995601486693, 6.134916341960438, -2.9959953801772e-36], [-4.634499638484377e-36, -6.139832644745634e-36, 13.352703146186771]]) forces = [[-1.74633866e-31 -1.90466084e-45 4.14282480e-09] [ 2.32845155e-31 -1.90533889e-45 4.14282480e-09] [ 7.27641108e-33 -1.26031137e-32 4.14282480e-09] [-5.82112887e-32 1.00824910e-31 -4.14282480e-09] [ 5.82112887e-32 -2.01649819e-31 -4.14282480e-09] [ 1.27337194e-32 -2.20554490e-32 -4.14282480e-09] [ 1.09020478e-09 -1.81405965e-27 2.19446364e-31] [-5.45102388e-10 9.44145032e-10 -2.74307955e-31] [-5.45102388e-10 -9.44145032e-10 4.02159574e-46] [-1.09020478e-09 1.81416047e-27 -5.89150352e-47] [ 5.45102388e-10 -9.44145032e-10 -1.09723182e-31] [ 5.45102388e-10 9.44145032e-10 -4.02159574e-46] [ 5.96959963e-27 8.99984255e-10 -4.11428937e-46] [-7.79409228e-10 -4.49992128e-10 -6.58339093e-31] [ 7.79409228e-10 -4.49992128e-10 4.38892729e-31] [-5.96959963e-27 -8.99984255e-10 -1.31667819e-30] [ 7.79409228e-10 4.49992128e-10 -1.63594930e-46] [-7.79409228e-10 4.49992128e-10 -2.47834007e-46] [-1.13267507e-25 3.32581613e-09 -6.58339093e-31] [-2.88024125e-09 -1.66290806e-09 4.38892729e-31] [ 2.88024125e-09 -1.66290806e-09 2.19446364e-31] [ 4.79501269e-25 -3.32581613e-09 -2.19446364e-31] [ 2.88024125e-09 1.66290806e-09 -6.58339093e-31] [-2.88024125e-09 1.66290806e-09 -4.38892729e-31] [ 2.01924420e-09 -6.93554130e-10 -1.58355116e-09] [-4.08986606e-10 2.09549384e-09 -1.58355116e-09] [-1.61025760e-09 -1.40193971e-09 -1.58355116e-09] [-2.01924420e-09 6.93554130e-10 -1.58355116e-09] [ 4.08986606e-10 -2.09549384e-09 -1.58355116e-09] [ 1.61025760e-09 1.40193971e-09 -1.58355116e-09] [-1.61025760e-09 1.40193971e-09 1.58355116e-09] [ 2.01924420e-09 6.93554130e-10 1.58355116e-09] [-4.08986606e-10 -2.09549384e-09 1.58355116e-09] [ 1.61025760e-09 -1.40193971e-09 1.58355116e-09] [-2.01924420e-09 -6.93554130e-10 1.58355116e-09] [ 4.08986606e-10 2.09549384e-09 1.58355116e-09]] stress = [-1.45866175e-11 -1.45866175e-11 -9.27973159e-11 -1.20373977e-33 6.94979478e-34 2.10887905e-28] energy per atom = -1.4188354657916284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0