element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] 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 = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 11:33:16 -712.255366 0.5507 BFGS: 1 11:33:16 -712.326106 0.4218 BFGS: 2 11:33:16 -712.422088 0.1493 BFGS: 3 11:33:16 -712.423123 0.1504 BFGS: 4 11:33:16 -712.426630 0.1482 BFGS: 5 11:33:17 -712.431248 0.1354 BFGS: 6 11:33:17 -712.440576 0.1860 BFGS: 7 11:33:17 -712.448602 0.1641 BFGS: 8 11:33:17 -712.453442 0.0680 BFGS: 9 11:33:17 -712.454306 0.0164 BFGS: 10 11:33:17 -712.454325 0.0101 BFGS: 11 11:33:17 -712.454334 0.0092 BFGS: 12 11:33:17 -712.454304 0.0081 BFGS: 13 11:33:17 -712.454333 0.0070 BFGS: 14 11:33:17 -712.454382 0.0079 BFGS: 15 11:33:18 -712.454457 0.0077 BFGS: 16 11:33:18 -712.451330 0.0056 BFGS: 17 11:33:18 -712.451368 0.0029 BFGS: 18 11:33:18 -712.451406 0.0009 BFGS: 19 11:33:18 -712.451407 0.0000 BFGS: 20 11:33:18 -712.451418 0.0000 BFGS: 21 11:33:18 -712.451421 0.0000 BFGS: 22 11:33:18 -712.451413 0.0000 BFGS: 23 11:33:18 -712.451415 0.0000 BFGS: 24 11:33:18 -712.451417 0.0000 BFGS: 25 11:33:18 -712.451416 0.0000 BFGS: 26 11:33:18 -712.451417 0.0000 BFGS: 27 11:33:19 -712.451415 0.0000 BFGS: 28 11:33:19 -712.451417 0.0000 BFGS: 29 11:33:19 -712.451415 0.0000 BFGS: 30 11:33:19 -712.451416 0.0000 BFGS: 31 11:33:19 -712.451416 0.0000 BFGS: 32 11:33:20 -712.451415 0.0000 BFGS: 33 11:33:20 -712.451738 0.0001 BFGS: 34 11:33:20 -712.451410 0.0001 BFGS: 35 11:33:20 -712.451418 0.0000 BFGS: 36 11:33:21 -712.451423 0.0000 BFGS: 37 11:33:21 -712.451418 0.0000 BFGS: 38 11:33:21 -712.451422 0.0000 BFGS: 39 11:33:21 -712.451415 0.0000 BFGS: 40 11:33:21 -712.451415 0.0000 BFGS: 41 11:33:21 -712.451417 0.0000 BFGS: 42 11:33:21 -712.451416 0.0000 BFGS: 43 11:33:21 -712.451417 0.0000 BFGS: 44 11:33:22 -712.451415 0.0000 BFGS: 45 11:33:22 -712.451416 0.0000 Minimization converged after 45 steps. Maximum force component: 4.605487535309366e-09 eV/Angstrom Maximum stress component: 4.710079916755342e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.62325979e-01 1.00000000e+00 2.50000000e-01] [8.10147357e-17 2.62325979e-01 2.50000000e-01] [7.37674021e-01 7.37674021e-01 2.50000000e-01] [9.28992646e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.95659312e-01 5.83333333e-01] [4.04340688e-01 7.10073542e-02 5.83333333e-01] [5.95659312e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.28992646e-01 9.16666667e-01] [7.10073542e-02 4.04340688e-01 9.16666667e-01] [7.37674021e-01 1.00000000e+00 7.50000000e-01] [1.08019648e-16 7.37674021e-01 7.50000000e-01] [2.62325979e-01 2.62325979e-01 7.50000000e-01] [4.04340688e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.10073542e-02 8.33333333e-02] [9.28992646e-01 5.95659312e-01 8.33333333e-02] [7.10073542e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.04340688e-01 4.16666667e-01] [5.95659312e-01 9.28992646e-01 4.16666667e-01] [5.67563135e-01 1.00000000e+00 2.50000000e-01] [1.08019648e-16 5.67563135e-01 2.50000000e-01] [4.32436865e-01 4.32436865e-01 2.50000000e-01] [2.34229802e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.00896468e-01 5.83333333e-01] [9.91035317e-02 7.65770198e-01 5.83333333e-01] [9.00896468e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.34229802e-01 9.16666667e-01] [7.65770198e-01 9.91035317e-02 9.16666667e-01] [4.32436865e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 4.32436865e-01 7.50000000e-01] [5.67563135e-01 5.67563135e-01 7.50000000e-01] [9.91035317e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.65770198e-01 8.33333333e-02] [2.34229802e-01 9.00896468e-01 8.33333333e-02] [7.65770198e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.91035317e-02 4.16666667e-01] [9.00896468e-01 2.34229802e-01 4.16666667e-01]] cellpar = Cell([[16.444756848609554, -1.419899128053412e-17, 1.969305349053473e-17], [-8.222378424304774, 14.241577189953995, -4.002011420251619e-17], [-1.7762839946262133e-15, 3.2556169962835177e-15, 4.766198160884867]]) forces = [[ 1.93461818e-22 2.81788690e-40 6.57084452e-25] [-2.41827272e-22 -1.17279994e-21 2.19521288e-39] [ 3.99014999e-22 4.18857122e-23 3.50445041e-24] [ 2.41827272e-22 5.02628546e-22 -1.75222521e-24] [ 2.90192726e-22 -1.67542849e-22 2.62833781e-24] [-1.08822272e-22 6.70171394e-22 -3.50445041e-24] [-9.67309088e-22 3.86378723e-40 -6.57084452e-25] [-9.18943633e-22 5.02628546e-22 -3.50445041e-24] [-1.08822272e-22 1.25657136e-22 3.50445041e-24] [ 3.38558181e-22 1.67542849e-22 1.75222521e-24] [-2.90192726e-22 1.67542849e-22 4.38056302e-24] [-8.46395452e-23 -3.35085697e-22 6.08586867e-40] [ 1.93461818e-22 2.81788690e-40 6.57084452e-25] [-2.41827272e-22 -1.17279994e-21 2.19521288e-39] [ 3.99014999e-22 4.18857122e-23 3.50445041e-24] [ 2.41827272e-22 5.02628546e-22 -1.75222521e-24] [ 2.90192726e-22 -1.67542849e-22 2.62833781e-24] [-1.08822272e-22 6.70171394e-22 -3.50445041e-24] [-4.60548754e-09 1.17280392e-21 6.12727302e-24] [ 2.30274377e-09 -3.98846920e-09 1.75334600e-23] [ 2.30274377e-09 3.98846920e-09 -4.46874355e-23] [-4.60548754e-09 -1.34033881e-21 1.75167369e-23] [ 2.30274377e-09 -3.98846920e-09 -1.40065937e-23] [ 2.30274377e-09 3.98846920e-09 -1.05190440e-23] [-4.60548754e-09 -2.51310296e-22 7.00338563e-24] [ 2.30274377e-09 -3.98846920e-09 1.14006718e-23] [ 2.30274377e-09 3.98846920e-09 -4.20590977e-23] [ 4.60548754e-09 3.35081721e-22 -1.40122865e-23] [-2.30274377e-09 3.98846920e-09 -1.40290096e-23] [-2.30274377e-09 -3.98846920e-09 1.05190440e-23] [ 4.60548754e-09 1.84296736e-21 1.75277673e-23] [-2.30274377e-09 3.98846920e-09 -2.45423608e-23] [-2.30274377e-09 -3.98846920e-09 1.31473818e-23] [ 4.60548754e-09 2.51310296e-22 -1.40122865e-23] [-2.30274377e-09 3.98846920e-09 -1.49051222e-23] [-2.30274377e-09 -3.98846920e-09 7.01459358e-24] [ 1.79682362e-09 -2.68068713e-21 8.41089617e-23] [-8.98411808e-10 1.55609490e-09 -4.37276677e-27] [-8.98411808e-10 -1.55609490e-09 -8.41045889e-23] [ 1.79682362e-09 -1.67543004e-21 -3.50423524e-23] [-8.98411808e-10 1.55609490e-09 -2.80399761e-23] [-8.98411808e-10 -1.55609490e-09 8.41090309e-23] [ 1.79682362e-09 -3.51840137e-21 8.06045112e-23] [-8.98411808e-10 1.55609490e-09 -7.01327359e-24] [-8.98411808e-10 -1.55609490e-09 -8.41045889e-23] [-1.79682362e-09 -2.34559833e-21 2.10245507e-23] [ 8.98411808e-10 -1.55609490e-09 2.80399761e-23] [ 8.98411808e-10 1.55609490e-09 2.80333823e-23] [-1.79682362e-09 -1.34034124e-21 8.41046582e-23] [ 8.98411808e-10 -1.55609490e-09 5.60755794e-23] [ 8.98411808e-10 1.55609490e-09 -5.60734276e-23] [-1.79682362e-09 -2.51314118e-21 2.45290011e-23] [ 8.98411808e-10 -1.55609490e-09 3.50488769e-23] [ 8.98411808e-10 1.55609490e-09 2.45289319e-23]] stress = [-1.12026007e-11 -1.12026007e-11 -4.71007992e-10 -1.85055792e-27 -6.55710372e-27 4.69024325e-27] energy per atom = -13.193544731816155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0