element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 16:03:48 -820.796983 1.441793 BFGS: 1 16:03:48 -821.819737 0.968998 BFGS: 2 16:03:49 -822.261031 0.325245 BFGS: 3 16:03:49 -822.318635 0.218459 BFGS: 4 16:03:49 -822.347870 0.192616 BFGS: 5 16:03:49 -822.359162 0.190822 BFGS: 6 16:03:49 -822.373849 0.194855 BFGS: 7 16:03:49 -822.382209 0.202569 BFGS: 8 16:03:49 -822.390583 0.210950 BFGS: 9 16:03:49 -822.398376 0.218062 BFGS: 10 16:03:49 -822.407820 0.223059 BFGS: 11 16:03:49 -822.418484 0.225490 BFGS: 12 16:03:49 -822.430269 0.224418 BFGS: 13 16:03:49 -822.441568 0.221126 BFGS: 14 16:03:49 -822.451769 0.216583 BFGS: 15 16:03:49 -822.461328 0.211404 BFGS: 16 16:03:49 -822.470440 0.204519 BFGS: 17 16:03:49 -822.479021 0.194939 BFGS: 18 16:03:49 -822.487020 0.181813 BFGS: 19 16:03:49 -822.494578 0.165305 BFGS: 20 16:03:49 -822.501697 0.146106 BFGS: 21 16:03:50 -822.508257 0.125051 BFGS: 22 16:03:50 -822.514125 0.102748 BFGS: 23 16:03:51 -822.519273 0.088207 BFGS: 24 16:03:51 -822.523663 0.088522 BFGS: 25 16:03:52 -822.526411 0.087704 BFGS: 26 16:03:52 -822.528534 0.083048 BFGS: 27 16:03:53 -822.529662 0.079117 BFGS: 28 16:03:53 -822.530791 0.075449 BFGS: 29 16:03:53 -822.532002 0.072147 BFGS: 30 16:03:53 -822.533195 0.069161 BFGS: 31 16:03:53 -822.534111 0.066762 BFGS: 32 16:03:54 -822.534905 0.064414 BFGS: 33 16:03:54 -822.535896 0.061117 BFGS: 34 16:03:54 -822.537387 0.055915 BFGS: 35 16:03:54 -822.539561 0.048469 BFGS: 36 16:03:55 -822.542520 0.052056 BFGS: 37 16:03:55 -822.545960 0.055371 BFGS: 38 16:03:55 -822.549442 0.062023 BFGS: 39 16:03:56 -822.552880 0.061124 BFGS: 40 16:03:56 -822.555991 0.055528 BFGS: 41 16:03:57 -822.558329 0.040706 BFGS: 42 16:03:57 -822.559159 0.034167 BFGS: 43 16:03:57 -822.559463 0.033151 BFGS: 44 16:03:58 -822.559834 0.031489 BFGS: 45 16:03:58 -822.560261 0.036431 BFGS: 46 16:03:58 -822.561132 0.047040 BFGS: 47 16:03:59 -822.562338 0.046697 BFGS: 48 16:03:59 -822.563620 0.036408 BFGS: 49 16:03:59 -822.564476 0.027002 BFGS: 50 16:03:59 -822.564945 0.020372 BFGS: 51 16:04:00 -822.565241 0.022771 BFGS: 52 16:04:00 -822.565469 0.023266 BFGS: 53 16:04:00 -822.565638 0.019928 BFGS: 54 16:04:00 -822.565777 0.013746 BFGS: 55 16:04:01 -822.565924 0.014784 BFGS: 56 16:04:01 -822.566122 0.022683 BFGS: 57 16:04:01 -822.566400 0.026934 BFGS: 58 16:04:01 -822.566728 0.023026 BFGS: 59 16:04:02 -822.566973 0.012235 BFGS: 60 16:04:02 -822.567064 0.005657 BFGS: 61 16:04:02 -822.567080 0.004096 BFGS: 62 16:04:02 -822.567082 0.003984 BFGS: 63 16:04:02 -822.567083 0.003917 BFGS: 64 16:04:03 -822.567085 0.003846 BFGS: 65 16:04:03 -822.567088 0.003784 BFGS: 66 16:04:03 -822.567096 0.003692 BFGS: 67 16:04:03 -822.567111 0.005194 BFGS: 68 16:04:04 -822.567141 0.007617 BFGS: 69 16:04:04 -822.567189 0.009095 BFGS: 70 16:04:04 -822.567239 0.007384 BFGS: 71 16:04:04 -822.567263 0.003206 BFGS: 72 16:04:05 -822.567268 0.000683 BFGS: 73 16:04:05 -822.567268 0.000144 BFGS: 74 16:04:05 -822.567268 0.000036 BFGS: 75 16:04:06 -822.567268 0.000006 BFGS: 76 16:04:06 -822.567268 0.000002 BFGS: 77 16:04:06 -822.567268 0.000001 BFGS: 78 16:04:06 -822.567268 0.000000 BFGS: 79 16:04:07 -822.567268 0.000000 BFGS: 80 16:04:07 -822.567268 0.000000 BFGS: 81 16:04:08 -822.567268 0.000000 Minimization converged after 81 steps. Maximum force component: 7.306547984697875e-09 eV/Angstrom Maximum stress component: 1.4054058973599343e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 9.83882655e-36] [7.50000000e-01 2.50000000e-01 5.47579825e-35] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.33240373e-01 1.56377478e-36 5.00000000e-01] [1.66759627e-01 0.00000000e+00 5.00000000e-01] [3.33240373e-01 5.00000000e-01 5.00000000e-01] [6.66759627e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.85490164e-01 2.42246355e-01] [0.00000000e+00 2.14509836e-01 2.42246355e-01] [0.00000000e+00 7.85490164e-01 7.57753645e-01] [0.00000000e+00 2.14509836e-01 7.57753645e-01] [5.00000000e-01 2.85490164e-01 2.42246355e-01] [5.00000000e-01 7.14509836e-01 2.42246355e-01] [5.00000000e-01 2.85490164e-01 7.57753645e-01] [5.00000000e-01 7.14509836e-01 7.57753645e-01] [7.80169057e-01 1.05211618e-36 1.75069420e-01] [2.19830943e-01 8.43118731e-37 1.75069420e-01] [2.19830943e-01 1.66973511e-36 8.24930580e-01] [7.80169057e-01 0.00000000e+00 8.24930580e-01] [2.80169057e-01 5.00000000e-01 1.75069420e-01] [7.19830943e-01 5.00000000e-01 1.75069420e-01] [7.19830943e-01 5.00000000e-01 8.24930580e-01] [2.80169057e-01 5.00000000e-01 8.24930580e-01] [6.82196352e-01 9.08934062e-01 0.00000000e+00] [3.17803648e-01 9.10659384e-02 1.13927591e-36] [3.17803648e-01 9.08934062e-01 3.64180758e-36] [6.82196352e-01 9.10659384e-02 0.00000000e+00] [1.82196352e-01 4.08934062e-01 5.98997472e-38] [8.17803648e-01 5.91065938e-01 1.32242464e-36] [8.17803648e-01 4.08934062e-01 2.44622207e-36] [1.82196352e-01 5.91065938e-01 0.00000000e+00] [4.06724750e-01 2.83783661e-01 5.00000000e-01] [5.93275250e-01 7.16216339e-01 5.00000000e-01] [5.93275250e-01 2.83783661e-01 5.00000000e-01] [4.06724750e-01 7.16216339e-01 5.00000000e-01] [9.06724750e-01 7.83783661e-01 5.00000000e-01] [9.32752498e-02 2.16216339e-01 5.00000000e-01] [9.32752498e-02 7.83783661e-01 5.00000000e-01] [9.06724750e-01 2.16216339e-01 5.00000000e-01] [8.96484274e-01 9.07725154e-01 2.45786262e-01] [1.03515726e-01 9.22748455e-02 2.45786262e-01] [1.03515726e-01 9.07725154e-01 7.54213738e-01] [8.96484274e-01 9.22748455e-02 7.54213738e-01] [3.96484274e-01 4.07725154e-01 2.45786262e-01] [6.03515726e-01 5.92274846e-01 2.45786262e-01] [6.03515726e-01 4.07725154e-01 7.54213738e-01] [3.96484274e-01 5.92274846e-01 7.54213738e-01] [1.03515726e-01 9.22748455e-02 7.54213738e-01] [8.96484274e-01 9.07725154e-01 7.54213738e-01] [8.96484274e-01 9.22748455e-02 2.45786262e-01] [1.03515726e-01 9.07725154e-01 2.45786262e-01] [6.03515726e-01 5.92274846e-01 7.54213738e-01] [3.96484274e-01 4.07725154e-01 7.54213738e-01] [3.96484274e-01 5.92274846e-01 2.45786262e-01] [6.03515726e-01 4.07725154e-01 2.45786262e-01] [3.69435852e-01 2.33027748e-01 1.75494201e-01] [6.30564148e-01 7.66972252e-01 1.75494201e-01] [6.30564148e-01 2.33027748e-01 8.24505799e-01] [3.69435852e-01 7.66972252e-01 8.24505799e-01] [8.69435852e-01 7.33027748e-01 1.75494201e-01] [1.30564148e-01 2.66972252e-01 1.75494201e-01] [1.30564148e-01 7.33027748e-01 8.24505799e-01] [8.69435852e-01 2.66972252e-01 8.24505799e-01] [6.30564148e-01 7.66972252e-01 8.24505799e-01] [3.69435852e-01 2.33027748e-01 8.24505799e-01] [3.69435852e-01 7.66972252e-01 1.75494201e-01] [6.30564148e-01 2.33027748e-01 1.75494201e-01] [1.30564148e-01 2.66972252e-01 8.24505799e-01] [8.69435852e-01 7.33027748e-01 8.24505799e-01] [8.69435852e-01 2.66972252e-01 1.75494201e-01] [1.30564148e-01 7.33027748e-01 1.75494201e-01] [7.30948706e-01 4.83097735e-37 0.00000000e+00] [2.69051294e-01 0.00000000e+00 8.80699213e-38] [2.30948706e-01 5.00000000e-01 0.00000000e+00] [7.69051294e-01 5.00000000e-01 6.93329073e-38] [8.52047759e-01 3.75130783e-37 2.89458343e-01] [1.47952241e-01 4.70285293e-37 2.89458343e-01] [1.47952241e-01 0.00000000e+00 7.10541657e-01] [8.52047759e-01 0.00000000e+00 7.10541657e-01] [3.52047759e-01 5.00000000e-01 2.89458343e-01] [6.47952241e-01 5.00000000e-01 2.89458343e-01] [6.47952241e-01 5.00000000e-01 7.10541657e-01] [3.52047759e-01 5.00000000e-01 7.10541657e-01] [3.27042384e-01 2.01723995e-01 4.69490320e-37] [6.72957616e-01 7.98276005e-01 3.91131661e-37] [6.72957616e-01 2.01723995e-01 0.00000000e+00] [3.27042384e-01 7.98276005e-01 3.63385928e-37] [8.27042384e-01 7.01723995e-01 0.00000000e+00] [1.72957616e-01 2.98276005e-01 6.14569956e-37] [1.72957616e-01 7.01723995e-01 0.00000000e+00] [8.27042384e-01 2.98276005e-01 8.50896128e-37] [4.18198326e-01 3.02158811e-01 2.88922471e-01] [5.81801674e-01 6.97841189e-01 2.88922471e-01] [5.81801674e-01 3.02158811e-01 7.11077529e-01] [4.18198326e-01 6.97841189e-01 7.11077529e-01] [9.18198326e-01 8.02158811e-01 2.88922471e-01] [8.18016738e-02 1.97841189e-01 2.88922471e-01] [8.18016738e-02 8.02158811e-01 7.11077529e-01] [9.18198326e-01 1.97841189e-01 7.11077529e-01] [5.81801674e-01 6.97841189e-01 7.11077529e-01] [4.18198326e-01 3.02158811e-01 7.11077529e-01] [4.18198326e-01 6.97841189e-01 2.88922471e-01] [5.81801674e-01 3.02158811e-01 2.88922471e-01] [8.18016738e-02 1.97841189e-01 7.11077529e-01] [9.18198326e-01 8.02158811e-01 7.11077529e-01] [9.18198326e-01 1.97841189e-01 2.88922471e-01] [8.18016738e-02 8.02158811e-01 2.88922471e-01]] cellpar = Cell([[18.94505222506601, 1.5248023426473776e-37, 0.0], [-2.5127762932042107e-36, 14.441714392947752, 0.0], [0.0, 0.0, 7.49552663392099]]) forces = [[-1.44706821e-29 -1.16468034e-67 7.57882608e-33] [ 7.47250552e-30 2.84812597e-30 -5.77434368e-33] [-5.60437914e-30 2.13609448e-30 -2.88717184e-33] [ 1.63461058e-29 1.31562480e-67 5.77434368e-33] [-6.63565739e-09 -5.34074323e-47 0.00000000e+00] [ 6.63565739e-09 5.34074323e-47 0.00000000e+00] [-6.63565739e-09 -5.34074323e-47 0.00000000e+00] [ 6.63565739e-09 5.34074323e-47 0.00000000e+00] [ 3.73625276e-30 3.57345333e-09 1.00916353e-09] [ 6.21760587e-46 -3.57345333e-09 1.00916353e-09] [-6.21760587e-46 3.57345333e-09 -1.00916353e-09] [ 3.73625276e-30 -3.57345333e-09 -1.00916353e-09] [ 3.73625276e-30 3.57345333e-09 1.00916353e-09] [ 6.21760587e-46 -3.57345333e-09 1.00916353e-09] [-6.21760587e-46 3.57345333e-09 -1.00916353e-09] [ 3.73625276e-30 -3.57345333e-09 -1.00916353e-09] [-1.80131133e-09 -1.44979475e-47 3.49879973e-09] [ 1.80131133e-09 1.44979475e-47 3.49879973e-09] [ 1.80131133e-09 1.44979475e-47 -3.49879973e-09] [-1.80131133e-09 -1.44979475e-47 -3.49879973e-09] [-1.80131133e-09 -1.44979475e-47 3.49879973e-09] [ 1.80131133e-09 -5.56274604e-33 3.49879973e-09] [ 1.80131133e-09 1.11254921e-32 -3.49879973e-09] [-1.80131133e-09 -5.56274604e-33 -3.49879973e-09] [-1.93368732e-09 2.07123887e-10 0.00000000e+00] [ 1.93368732e-09 -2.07123887e-10 0.00000000e+00] [ 1.93368732e-09 2.07123887e-10 0.00000000e+00] [-1.93368732e-09 -2.07123887e-10 0.00000000e+00] [-1.93368732e-09 2.07123887e-10 0.00000000e+00] [ 1.93368732e-09 -2.07123887e-10 0.00000000e+00] [ 1.93368732e-09 2.07123887e-10 0.00000000e+00] [-1.93368732e-09 -2.07123887e-10 0.00000000e+00] [ 8.28896392e-10 2.95136740e-09 0.00000000e+00] [-8.28896392e-10 -2.95136740e-09 0.00000000e+00] [-8.28896392e-10 2.95136740e-09 0.00000000e+00] [ 8.28896392e-10 -2.95136740e-09 0.00000000e+00] [ 8.28896392e-10 2.95136740e-09 0.00000000e+00] [-8.28896392e-10 -2.95136740e-09 0.00000000e+00] [-8.28896392e-10 2.95136740e-09 0.00000000e+00] [ 8.28896392e-10 -2.95136740e-09 0.00000000e+00] [ 7.84372260e-10 -3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 -3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 -3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 -3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 3.46214543e-09 1.15631026e-09] [-7.84372260e-10 3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 -3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 -3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 -3.46214543e-09 1.15631026e-09] [ 7.84372260e-10 3.46214543e-09 -1.15631026e-09] [-7.84372260e-10 -3.46214543e-09 -1.15631026e-09] [-1.29895079e-10 9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 -9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 9.92973709e-10 1.94483917e-09] [-1.29895079e-10 -9.92973709e-10 1.94483917e-09] [-1.29895079e-10 9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 -9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 9.92973709e-10 1.94483917e-09] [-1.29895079e-10 -9.92973709e-10 1.94483917e-09] [ 1.29895079e-10 -9.92973709e-10 1.94483917e-09] [-1.29895079e-10 9.92973709e-10 1.94483917e-09] [-1.29895079e-10 -9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 -9.92973709e-10 1.94483917e-09] [-1.29895079e-10 9.92973709e-10 1.94483917e-09] [-1.29895079e-10 -9.92973709e-10 -1.94483917e-09] [ 1.29895079e-10 9.92973709e-10 -1.94483917e-09] [-2.25361954e-09 -1.81383736e-47 0.00000000e+00] [ 2.25361954e-09 1.81383736e-47 0.00000000e+00] [-2.25361954e-09 -1.81383736e-47 0.00000000e+00] [ 2.25361954e-09 1.81383736e-47 0.00000000e+00] [ 7.30654798e-09 -2.84812597e-30 2.91221455e-09] [-7.30654798e-09 2.84812597e-30 2.91221455e-09] [-7.30654798e-09 -5.88071300e-47 -2.91221455e-09] [ 7.30654798e-09 5.88071300e-47 -2.91221455e-09] [ 7.30654798e-09 -2.84812597e-30 2.91221455e-09] [-7.30654798e-09 2.84812597e-30 2.91221455e-09] [-7.30654798e-09 -5.88071300e-47 -2.91221455e-09] [ 7.30654798e-09 5.88071300e-47 -2.91221455e-09] [-2.04081495e-09 5.52991201e-09 -4.61947494e-32] [ 2.04081495e-09 -5.52991201e-09 4.61947494e-32] [ 2.04081495e-09 5.52991201e-09 4.61947494e-32] [-2.04081495e-09 -5.52991201e-09 -4.61947494e-32] [-2.04081495e-09 5.52991201e-09 -4.61947494e-32] [ 2.04081495e-09 -5.52991201e-09 3.46460621e-32] [ 2.04081495e-09 5.52991201e-09 4.61947494e-32] [-2.04081495e-09 -5.52991201e-09 -2.30973747e-32] [ 6.45680738e-10 -4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 -4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 -4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 -4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 4.14398211e-09 1.28070381e-10] [-6.45680738e-10 4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 -4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 -4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 -4.14398211e-09 1.28070381e-10] [ 6.45680738e-10 4.14398211e-09 -1.28070381e-10] [-6.45680738e-10 -4.14398211e-09 -1.28070381e-10]] stress = [ 9.75976226e-12 -1.40540590e-11 -7.20533051e-12 0.00000000e+00 0.00000000e+00 -1.44163686e-33] energy per atom = -7.616363595128881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0