element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 15:42:36 -858.862679 1.0505 BFGS: 1 15:42:38 -859.347674 0.5885 BFGS: 2 15:42:39 -859.635003 0.3277 BFGS: 3 15:42:42 -859.678985 0.2799 BFGS: 4 15:42:43 -859.714051 0.2428 BFGS: 5 15:42:44 -859.755094 0.2634 BFGS: 6 15:42:46 -859.836276 0.3282 BFGS: 7 15:42:52 -859.918454 0.3218 BFGS: 8 15:42:57 -859.996292 0.3319 BFGS: 9 15:43:01 -860.071586 0.3448 BFGS: 10 15:43:06 -860.143989 0.3623 BFGS: 11 15:43:10 -860.193502 0.3802 BFGS: 12 15:43:14 -860.222379 0.3975 BFGS: 13 15:43:16 -860.238535 0.4086 BFGS: 14 15:43:18 -860.258662 0.4143 BFGS: 15 15:43:19 -860.285195 0.4104 BFGS: 16 15:43:22 -860.312915 0.4005 BFGS: 17 15:43:23 -860.341990 0.3873 BFGS: 18 15:43:27 -860.371929 0.3713 BFGS: 19 15:43:28 -860.402256 0.3537 BFGS: 20 15:43:30 -860.432578 0.3351 BFGS: 21 15:43:32 -860.462473 0.3156 BFGS: 22 15:43:33 -860.491628 0.2955 BFGS: 23 15:43:35 -860.519809 0.2767 BFGS: 24 15:43:36 -860.546820 0.2635 BFGS: 25 15:43:38 -860.572380 0.2487 BFGS: 26 15:43:39 -860.596480 0.2328 BFGS: 27 15:43:40 -860.619013 0.2161 BFGS: 28 15:43:41 -860.639898 0.1987 BFGS: 29 15:43:43 -860.659072 0.1809 BFGS: 30 15:43:44 -860.676484 0.1626 BFGS: 31 15:43:46 -860.692095 0.1439 BFGS: 32 15:43:47 -860.705850 0.1248 BFGS: 33 15:43:48 -860.717713 0.1055 BFGS: 34 15:43:49 -860.727651 0.0858 BFGS: 35 15:43:50 -860.735633 0.0659 BFGS: 36 15:43:51 -860.741630 0.0473 BFGS: 37 15:43:52 -860.745600 0.0418 BFGS: 38 15:43:53 -860.747502 0.0627 BFGS: 39 15:43:55 -860.747767 0.0702 BFGS: 40 15:43:56 -860.748010 0.0735 BFGS: 41 15:43:58 -860.748861 0.0785 BFGS: 42 15:43:58 -860.750077 0.0774 BFGS: 43 15:44:00 -860.751745 0.0665 BFGS: 44 15:44:01 -860.753380 0.0533 BFGS: 45 15:44:02 -860.755119 0.0571 BFGS: 46 15:44:02 -860.757338 0.0587 BFGS: 47 15:44:04 -860.760149 0.0586 BFGS: 48 15:44:04 -860.763510 0.0573 BFGS: 49 15:44:05 -860.767338 0.0552 BFGS: 50 15:44:06 -860.771543 0.0525 BFGS: 51 15:44:07 -860.776041 0.0534 BFGS: 52 15:44:08 -860.780753 0.0562 BFGS: 53 15:44:09 -860.785600 0.0579 BFGS: 54 15:44:10 -860.790505 0.0586 BFGS: 55 15:44:11 -860.795397 0.0585 BFGS: 56 15:44:12 -860.800084 0.0575 BFGS: 57 15:44:12 -860.804479 0.0558 BFGS: 58 15:44:13 -860.808577 0.0534 BFGS: 59 15:44:14 -860.812373 0.0505 BFGS: 60 15:44:14 -860.815863 0.0473 BFGS: 61 15:44:15 -860.819052 0.0440 BFGS: 62 15:44:15 -860.821942 0.0403 BFGS: 63 15:44:15 -860.824532 0.0370 BFGS: 64 15:44:17 -860.826830 0.0347 BFGS: 65 15:44:19 -860.828829 0.0322 BFGS: 66 15:44:20 -860.830523 0.0294 BFGS: 67 15:44:21 -860.831908 0.0264 BFGS: 68 15:44:22 -860.832979 0.0231 BFGS: 69 15:44:23 -860.833742 0.0193 BFGS: 70 15:44:24 -860.834208 0.0149 BFGS: 71 15:44:25 -860.834411 0.0133 BFGS: 72 15:44:27 -860.834581 0.0122 BFGS: 73 15:44:27 -860.834939 0.0082 BFGS: 74 15:44:27 -860.835204 0.0066 BFGS: 75 15:44:28 -860.835314 0.0038 BFGS: 76 15:44:28 -860.835333 0.0019 BFGS: 77 15:44:29 -860.835337 0.0008 BFGS: 78 15:44:30 -860.835339 0.0003 BFGS: 79 15:44:31 -860.835340 0.0001 BFGS: 80 15:44:32 -860.835340 0.0001 BFGS: 81 15:44:34 -860.835340 0.0001 BFGS: 82 15:44:35 -860.835340 0.0000 BFGS: 83 15:44:36 -860.835340 0.0000 BFGS: 84 15:44:37 -860.835340 0.0000 BFGS: 85 15:44:38 -860.835340 0.0000 BFGS: 86 15:44:39 -860.835340 0.0000 BFGS: 87 15:44:40 -860.835340 0.0000 BFGS: 88 15:44:40 -860.835340 0.0000 Minimization converged after 88 steps. Maximum force component: 8.339824407671926e-09 eV/Angstrom Maximum stress component: 3.7976805138530897e-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', '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'] basis = [[2.75692638e-01 2.50000000e-01 1.25000000e-01] [2.24307362e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.75692638e-01 3.75000000e-01] [7.50000000e-01 7.24307362e-01 8.75000000e-01] [7.24307362e-01 2.50000000e-01 1.25000000e-01] [7.75692638e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.24307362e-01 8.75000000e-01] [2.50000000e-01 7.75692638e-01 3.75000000e-01] [7.75692638e-01 7.50000000e-01 6.25000000e-01] [7.24307362e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.75692638e-01 8.75000000e-01] [2.50000000e-01 2.24307362e-01 3.75000000e-01] [2.24307362e-01 7.50000000e-01 6.25000000e-01] [2.75692638e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.24307362e-01 3.75000000e-01] [7.50000000e-01 2.75692638e-01 8.75000000e-01] [2.22512871e-01 2.22512871e-01 1.93972689e-32] [2.77487129e-01 2.77487129e-01 5.00000000e-01] [7.77487129e-01 7.22512871e-01 2.50000000e-01] [7.22512871e-01 7.77487129e-01 7.50000000e-01] [2.77487129e-01 2.22512871e-01 7.50000000e-01] [2.22512871e-01 2.77487129e-01 2.50000000e-01] [7.22512871e-01 7.22512871e-01 5.00000000e-01] [7.77487129e-01 7.77487129e-01 0.00000000e+00] [7.77487129e-01 2.77487129e-01 2.50000000e-01] [7.22512871e-01 2.22512871e-01 7.50000000e-01] [2.22512871e-01 7.77487129e-01 0.00000000e+00] [2.77487129e-01 7.22512871e-01 5.00000000e-01] [7.22512871e-01 2.77487129e-01 5.00000000e-01] [7.77487129e-01 2.22512871e-01 0.00000000e+00] [2.77487129e-01 7.77487129e-01 7.50000000e-01] [2.22512871e-01 7.22512871e-01 2.50000000e-01] [0.00000000e+00 8.34271010e-01 3.17365489e-01] [5.00000000e-01 6.65728990e-01 8.17365489e-01] [1.65728990e-01 5.00000000e-01 5.67365489e-01] [3.34271010e-01 0.00000000e+00 6.73654888e-02] [5.00000000e-01 8.34271010e-01 4.32634511e-01] [2.20927105e-32 6.65728990e-01 9.32634511e-01] [3.34271010e-01 5.00000000e-01 1.82634511e-01] [1.65728990e-01 5.10818613e-32 6.82634511e-01] [8.34271010e-01 2.63980089e-32 6.82634511e-01] [6.65728990e-01 5.00000000e-01 1.82634511e-01] [6.65728990e-01 0.00000000e+00 6.73654888e-02] [8.34271010e-01 5.00000000e-01 5.67365489e-01] [5.00000000e-01 3.34271010e-01 8.17365489e-01] [0.00000000e+00 1.65728990e-01 3.17365489e-01] [0.00000000e+00 3.34271010e-01 9.32634511e-01] [5.00000000e-01 1.65728990e-01 4.32634511e-01] [0.00000000e+00 2.33032058e-01 7.06368885e-01] [5.00000000e-01 2.66967942e-01 2.06368885e-01] [7.66967942e-01 5.00000000e-01 9.56368885e-01] [7.33032058e-01 0.00000000e+00 4.56368885e-01] [5.00000000e-01 2.33032058e-01 4.36311150e-02] [7.39058196e-33 2.66967942e-01 5.43631115e-01] [7.33032058e-01 5.00000000e-01 7.93631115e-01] [7.66967942e-01 0.00000000e+00 2.93631115e-01] [2.33032058e-01 0.00000000e+00 2.93631115e-01] [2.66967942e-01 5.00000000e-01 7.93631115e-01] [2.66967942e-01 0.00000000e+00 4.56368885e-01] [2.33032058e-01 5.00000000e-01 9.56368885e-01] [5.00000000e-01 7.33032058e-01 2.06368885e-01] [0.00000000e+00 7.66967942e-01 7.06368885e-01] [1.55438833e-32 7.33032058e-01 5.43631115e-01] [5.00000000e-01 7.66967942e-01 4.36311150e-02] [3.22295588e-01 1.68187310e-01 4.41845491e-01] [1.77704412e-01 3.31812690e-01 9.41845491e-01] [8.31812690e-01 8.22295588e-01 6.91845491e-01] [6.68187310e-01 6.77704412e-01 1.91845491e-01] [1.77704412e-01 1.68187310e-01 3.08154509e-01] [3.22295588e-01 3.31812690e-01 8.08154509e-01] [6.68187310e-01 8.22295588e-01 5.81545089e-02] [8.31812690e-01 6.77704412e-01 5.58154509e-01] [6.77704412e-01 3.31812690e-01 8.08154509e-01] [8.22295588e-01 1.68187310e-01 3.08154509e-01] [1.68187310e-01 6.77704412e-01 5.58154509e-01] [3.31812690e-01 8.22295588e-01 5.81545089e-02] [8.22295588e-01 3.31812690e-01 9.41845491e-01] [6.77704412e-01 1.68187310e-01 4.41845491e-01] [3.31812690e-01 6.77704412e-01 1.91845491e-01] [1.68187310e-01 8.22295588e-01 6.91845491e-01] [8.22295588e-01 6.68187310e-01 9.41845491e-01] [6.77704412e-01 8.31812690e-01 4.41845491e-01] [3.31812690e-01 3.22295588e-01 1.91845491e-01] [1.68187310e-01 1.77704412e-01 6.91845491e-01] [6.77704412e-01 6.68187310e-01 8.08154509e-01] [8.22295588e-01 8.31812690e-01 3.08154509e-01] [1.68187310e-01 3.22295588e-01 5.58154509e-01] [3.31812690e-01 1.77704412e-01 5.81545089e-02] [1.77704412e-01 8.31812690e-01 3.08154509e-01] [3.22295588e-01 6.68187310e-01 8.08154509e-01] [6.68187310e-01 1.77704412e-01 5.81545089e-02] [8.31812690e-01 3.22295588e-01 5.58154509e-01] [3.22295588e-01 8.31812690e-01 4.41845491e-01] [1.77704412e-01 6.68187310e-01 9.41845491e-01] [8.31812690e-01 1.77704412e-01 6.91845491e-01] [6.68187310e-01 3.22295588e-01 1.91845491e-01]] cellpar = Cell([[8.9883509918693, 1.3121857654428974e-36, 5.19818412308342e-40], [-1.3641263338723585e-36, 8.98835099186926, -1.3931917130122216e-17], [1.6041527215836258e-37, -2.952556740760037e-17, 20.652053112143175]]) forces = [[-8.25962149e-09 -4.43159919e-31 2.09222352e-49] [ 8.25962149e-09 1.32947976e-30 -1.58301545e-48] [ 2.21579959e-31 -8.25962149e-09 1.28028977e-26] [-1.10789980e-31 8.25962149e-09 -1.28020386e-26] [ 8.25962149e-09 8.86319837e-31 -8.96118899e-49] [-8.25962149e-09 8.86319837e-31 -1.85146729e-48] [-1.25352995e-45 8.25962149e-09 -1.28023886e-26] [ 1.25352995e-45 -8.25962149e-09 1.28023886e-26] [-8.25962149e-09 -4.98554909e-31 2.95084420e-49] [ 8.25962149e-09 -4.43159919e-31 1.16457074e-48] [ 1.25352995e-45 -8.25962149e-09 1.28028977e-26] [-1.25352995e-45 8.25962149e-09 -1.28023886e-26] [ 8.25962149e-09 7.75529858e-31 -7.24394762e-49] [-8.25962149e-09 6.64739878e-31 -1.50801902e-48] [ 2.21579959e-31 8.25962149e-09 -1.28018795e-26] [-5.53949898e-32 -8.25962149e-09 1.28028341e-26] [ 5.19535817e-09 5.19535817e-09 -8.05202594e-27] [-5.19535817e-09 -5.19535817e-09 8.05329872e-27] [-5.19535817e-09 5.19535817e-09 -8.05138955e-27] [ 5.19535817e-09 -5.19535817e-09 8.05533517e-27] [-5.19535817e-09 5.19535817e-09 -8.05431694e-27] [ 5.19535817e-09 -5.19535817e-09 8.05278961e-27] [ 5.19535817e-09 5.19535817e-09 -8.05228049e-27] [-5.19535817e-09 -5.19535817e-09 8.05177138e-27] [-5.19535817e-09 -5.19535817e-09 8.05177138e-27] [ 5.19535817e-09 5.19535817e-09 -8.05813529e-27] [ 5.19535817e-09 -5.19535817e-09 8.05138955e-27] [-5.19535817e-09 5.19535817e-09 -8.05533517e-27] [ 5.19535817e-09 -5.19535817e-09 8.05482606e-27] [-5.19535817e-09 5.19535817e-09 -8.05278961e-27] [-5.19535817e-09 -5.19535817e-09 8.05278961e-27] [ 5.19535817e-09 5.19535817e-09 -8.05380783e-27] [-1.77263967e-30 5.43291694e-09 -3.11332598e-09] [-5.31791902e-30 -5.43291694e-09 -3.11332598e-09] [-5.43291694e-09 4.44747542e-27 -3.11332598e-09] [ 5.43291694e-09 4.43683958e-27 -3.11332598e-09] [-1.77263967e-30 5.43291694e-09 3.11332598e-09] [ 5.31791902e-30 -5.43291694e-09 3.11332598e-09] [ 5.43291694e-09 -4.45102070e-27 3.11332598e-09] [-5.43291694e-09 -4.45102070e-27 3.11332598e-09] [ 5.43291694e-09 -4.46165654e-27 3.11332598e-09] [-5.43291694e-09 -4.45456598e-27 3.11332598e-09] [-5.43291694e-09 4.45633862e-27 -3.11332598e-09] [ 5.43291694e-09 4.45456598e-27 -3.11332598e-09] [-3.54527935e-30 5.43291694e-09 -3.11332598e-09] [ 4.87475911e-30 -5.43291694e-09 -3.11332598e-09] [-8.00349400e-46 5.43291694e-09 3.11332598e-09] [ 4.43159919e-30 -5.43291694e-09 3.11332598e-09] [ 3.54527935e-30 -8.33982441e-09 2.02547974e-09] [-1.24996907e-45 8.33982441e-09 2.02547974e-09] [ 8.33982441e-09 -2.89221710e-27 2.02547974e-09] [-8.33982441e-09 -2.89487606e-27 2.02547974e-09] [ 1.24996907e-45 -8.33982441e-09 -2.02547974e-09] [ 1.77263967e-30 8.33982441e-09 -2.02547974e-09] [-8.33982441e-09 2.89576238e-27 -2.02547974e-09] [ 8.33982441e-09 2.89487606e-27 -2.02547974e-09] [-8.33982441e-09 2.89487606e-27 -2.02547974e-09] [ 8.33982441e-09 2.89576238e-27 -2.02547974e-09] [ 8.33982441e-09 -2.89310342e-27 2.02547974e-09] [-8.33982441e-09 -2.89576238e-27 2.02547974e-09] [ 2.65895951e-30 -8.33982441e-09 2.02547974e-09] [-1.24996907e-45 8.33982441e-09 2.02547974e-09] [-1.77263967e-30 -8.33982441e-09 -2.02547974e-09] [ 1.77263967e-30 8.33982441e-09 -2.02547974e-09] [-1.91989289e-09 6.23801347e-09 1.72982306e-10] [ 1.91989289e-09 -6.23801347e-09 1.72982306e-10] [-6.23801347e-09 -1.91989289e-09 1.72982306e-10] [ 6.23801347e-09 1.91989289e-09 1.72982306e-10] [ 1.91989289e-09 6.23801347e-09 -1.72982306e-10] [-1.91989289e-09 -6.23801347e-09 -1.72982306e-10] [ 6.23801347e-09 -1.91989289e-09 -1.72982306e-10] [-6.23801347e-09 1.91989289e-09 -1.72982306e-10] [ 1.91989289e-09 -6.23801347e-09 -1.72982306e-10] [-1.91989289e-09 6.23801347e-09 -1.72982306e-10] [ 6.23801347e-09 1.91989289e-09 -1.72982306e-10] [-6.23801347e-09 -1.91989289e-09 -1.72982306e-10] [-1.91989289e-09 -6.23801347e-09 1.72982306e-10] [ 1.91989289e-09 6.23801347e-09 1.72982306e-10] [-6.23801347e-09 1.91989289e-09 1.72982306e-10] [ 6.23801347e-09 -1.91989289e-09 1.72982306e-10] [-1.91989289e-09 6.23801347e-09 1.72982306e-10] [ 1.91989289e-09 -6.23801347e-09 1.72982306e-10] [-6.23801347e-09 -1.91989289e-09 1.72982306e-10] [ 6.23801347e-09 1.91989289e-09 1.72982306e-10] [ 1.91989289e-09 6.23801347e-09 -1.72982306e-10] [-1.91989289e-09 -6.23801347e-09 -1.72982306e-10] [ 6.23801347e-09 -1.91989289e-09 -1.72982306e-10] [-6.23801347e-09 1.91989289e-09 -1.72982306e-10] [ 1.91989289e-09 -6.23801347e-09 -1.72982306e-10] [-1.91989289e-09 6.23801347e-09 -1.72982306e-10] [ 6.23801347e-09 1.91989289e-09 -1.72982306e-10] [-6.23801347e-09 -1.91989289e-09 -1.72982306e-10] [-1.91989289e-09 -6.23801347e-09 1.72982306e-10] [ 1.91989289e-09 6.23801347e-09 1.72982306e-10] [-6.23801347e-09 1.91989289e-09 1.72982306e-10] [ 6.23801347e-09 -1.91989289e-09 1.72982306e-10]] stress = [ 4.44397777e-11 4.44397777e-11 3.79768051e-10 2.09086129e-25 -5.31211160e-34 -2.88567398e-49] energy per atom = -8.967034790368817 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 15:45:10 -849.935425 2.2406 BFGS: 1 15:45:11 -852.317755 0.7596 BFGS: 2 15:45:12 -852.633617 0.4531 BFGS: 3 15:45:13 -852.864951 0.2695 BFGS: 4 15:45:14 -852.908172 0.2103 BFGS: 5 15:45:14 -852.930095 0.1741 BFGS: 6 15:45:15 -852.937178 0.1621 BFGS: 7 15:45:17 -852.941138 0.1556 BFGS: 8 15:45:17 -852.944082 0.1516 BFGS: 9 15:45:18 -852.948838 0.1462 BFGS: 10 15:45:22 -852.953858 0.1426 BFGS: 11 15:45:27 -852.959126 0.1412 BFGS: 12 15:45:28 -852.965080 0.1420 BFGS: 13 15:45:28 -852.974644 0.1443 BFGS: 14 15:45:29 -852.985078 0.1456 BFGS: 15 15:45:30 -852.996496 0.1491 BFGS: 16 15:45:31 -853.008560 0.1635 BFGS: 17 15:45:31 -853.020990 0.1739 BFGS: 18 15:45:32 -853.033589 0.1802 BFGS: 19 15:45:33 -853.046207 0.1835 BFGS: 20 15:45:33 -853.058731 0.1845 BFGS: 21 15:45:34 -853.071087 0.1838 BFGS: 22 15:45:36 -853.083219 0.1818 BFGS: 23 15:45:39 -853.095090 0.1789 BFGS: 24 15:45:41 -853.106677 0.1754 BFGS: 25 15:45:43 -853.117962 0.1714 BFGS: 26 15:45:44 -853.128952 0.1669 BFGS: 27 15:45:47 -853.139646 0.1783 BFGS: 28 15:45:49 -853.150052 0.1896 BFGS: 29 15:45:50 -853.160162 0.2007 BFGS: 30 15:45:52 -853.169989 0.2116 BFGS: 31 15:45:53 -853.179561 0.2223 BFGS: 32 15:45:55 -853.188896 0.2328 BFGS: 33 15:45:57 -853.197925 0.2431 BFGS: 34 15:45:58 -853.206852 0.2533 BFGS: 35 15:45:59 -853.215561 0.2631 BFGS: 36 15:46:00 -853.224033 0.2727 BFGS: 37 15:46:00 -853.232227 0.2821 BFGS: 38 15:46:01 -853.240103 0.2915 BFGS: 39 15:46:03 -853.247791 0.3007 BFGS: 40 15:46:04 -853.255248 0.3096 BFGS: 41 15:46:04 -853.262464 0.3182 BFGS: 42 15:46:05 -853.269440 0.3267 BFGS: 43 15:46:06 -853.276188 0.3350 BFGS: 44 15:46:08 -853.282731 0.3429 BFGS: 45 15:46:09 -853.289083 0.3504 BFGS: 46 15:46:10 -853.295220 0.3574 BFGS: 47 15:46:11 -853.301178 0.3641 BFGS: 48 15:46:13 -853.306978 0.3703 BFGS: 49 15:46:14 -853.312638 0.3762 BFGS: 50 15:46:15 -853.318182 0.3816 BFGS: 51 15:46:16 -853.323647 0.3866 BFGS: 52 15:46:17 -853.329008 0.3912 BFGS: 53 15:46:17 -853.334310 0.3954 BFGS: 54 15:46:18 -853.339561 0.3991 BFGS: 55 15:46:19 -853.344923 0.4019 BFGS: 56 15:46:20 -853.350369 0.4042 BFGS: 57 15:46:21 -853.355931 0.4057 BFGS: 58 15:46:22 -853.361651 0.4066 BFGS: 59 15:46:22 -853.367573 0.4067 BFGS: 60 15:46:23 -853.373741 0.4060 BFGS: 61 15:46:24 -853.380201 0.4045 BFGS: 62 15:46:25 -853.387001 0.4022 BFGS: 63 15:46:25 -853.394187 0.3989 BFGS: 64 15:46:26 -853.401774 0.3949 BFGS: 65 15:46:26 -853.409687 0.3902 BFGS: 66 15:46:27 -853.417978 0.3848 BFGS: 67 15:46:27 -853.426735 0.3786 BFGS: 68 15:46:29 -853.435965 0.3718 BFGS: 69 15:46:29 -853.445668 0.3642 BFGS: 70 15:46:30 -853.455840 0.3560 BFGS: 71 15:46:30 -853.466464 0.3473 BFGS: 72 15:46:31 -853.477519 0.3381 BFGS: 73 15:46:33 -853.488673 0.3287 BFGS: 74 15:46:34 -853.499853 0.3193 BFGS: 75 15:46:34 -853.511062 0.3099 BFGS: 76 15:46:35 -853.522320 0.3006 BFGS: 77 15:46:35 -853.533637 0.2913 BFGS: 78 15:46:37 -853.545016 0.2822 BFGS: 79 15:46:38 -853.556456 0.2731 BFGS: 80 15:46:38 -853.567957 0.2642 BFGS: 81 15:46:40 -853.579516 0.2556 BFGS: 82 15:46:41 -853.591126 0.2471 BFGS: 83 15:46:43 -853.602780 0.2388 BFGS: 84 15:46:44 -853.614472 0.2304 BFGS: 85 15:46:44 -853.626186 0.2221 BFGS: 86 15:46:44 -853.637912 0.2139 BFGS: 87 15:46:47 -853.649640 0.2059 BFGS: 88 15:46:48 -853.661363 0.1979 BFGS: 89 15:46:49 -853.673067 0.1901 BFGS: 90 15:46:50 -853.684759 0.1824 BFGS: 91 15:46:51 -853.696433 0.1748 BFGS: 92 15:46:53 -853.708055 0.1674 BFGS: 93 15:46:53 -853.719648 0.1600 BFGS: 94 15:46:55 -853.731185 0.1528 BFGS: 95 15:46:56 -853.742607 0.1457 BFGS: 96 15:46:57 -853.753896 0.1390 BFGS: 97 15:46:58 -853.765066 0.1336 BFGS: 98 15:46:59 -853.776147 0.1321 BFGS: 99 15:47:00 -853.787128 0.1303 BFGS: 100 15:47:01 -853.797991 0.1284 BFGS: 101 15:47:02 -853.808722 0.1263 BFGS: 102 15:47:03 -853.819303 0.1240 BFGS: 103 15:47:03 -853.829717 0.1216 BFGS: 104 15:47:04 -853.839948 0.1189 BFGS: 105 15:47:05 -853.849989 0.1161 BFGS: 106 15:47:06 -853.859806 0.1132 BFGS: 107 15:47:08 -853.869383 0.1102 BFGS: 108 15:47:08 -853.878707 0.1071 BFGS: 109 15:47:09 -853.887780 0.1038 BFGS: 110 15:47:10 -853.896302 0.1008 BFGS: 111 15:47:11 -853.904400 0.0976 BFGS: 112 15:47:12 -853.912092 0.0943 BFGS: 113 15:47:13 -853.919390 0.0909 BFGS: 114 15:47:14 -853.926304 0.0875 BFGS: 115 15:47:15 -853.932844 0.0841 BFGS: 116 15:47:17 -853.939015 0.0805 BFGS: 117 15:47:17 -853.944848 0.0768 BFGS: 118 15:47:18 -853.950336 0.0730 BFGS: 119 15:47:19 -853.955496 0.0692 BFGS: 120 15:47:20 -853.960242 0.0655 BFGS: 121 15:47:20 -853.964619 0.0618 BFGS: 122 15:47:21 -853.968634 0.0580 BFGS: 123 15:47:21 -853.972323 0.0540 BFGS: 124 15:47:22 -853.975729 0.0498 BFGS: 125 15:47:23 -853.978896 0.0448 BFGS: 126 15:47:24 -853.981734 0.0394 BFGS: 127 15:47:25 -853.984170 0.0334 BFGS: 128 15:47:27 -853.986121 0.0266 BFGS: 129 15:47:28 -853.987459 0.0231 BFGS: 130 15:47:29 -853.987927 0.0228 BFGS: 131 15:47:30 -853.988312 0.0202 BFGS: 132 15:47:31 -853.988941 0.0119 BFGS: 133 15:47:32 -853.989184 0.0068 BFGS: 134 15:47:32 -853.989284 0.0056 BFGS: 135 15:47:33 -853.989344 0.0048 BFGS: 136 15:47:34 -853.989428 0.0037 BFGS: 137 15:47:35 -853.989493 0.0031 BFGS: 138 15:47:36 -853.989521 0.0031 BFGS: 139 15:47:39 -853.989530 0.0031 BFGS: 140 15:47:39 -853.989537 0.0028 BFGS: 141 15:47:41 -853.989549 0.0020 BFGS: 142 15:47:42 -853.989558 0.0012 BFGS: 143 15:47:43 -853.989561 0.0004 BFGS: 144 15:47:44 -853.989562 0.0001 BFGS: 145 15:47:44 -853.989562 0.0001 BFGS: 146 15:47:45 -853.989562 0.0000 BFGS: 147 15:47:46 -853.989562 0.0000 BFGS: 148 15:47:46 -853.989562 0.0000 BFGS: 149 15:47:47 -853.989562 0.0000 BFGS: 150 15:47:49 -853.989562 0.0000 BFGS: 151 15:47:49 -853.989562 0.0000 BFGS: 152 15:47:50 -853.989562 0.0000 Minimization converged after 152 steps. Maximum force component: 8.858165046230868e-09 eV/Angstrom Maximum stress component: 2.0820918481309783e-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', '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'] basis = [[7.27745021e-01 2.50000000e-01 1.25000000e-01] [7.72254979e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.27745021e-01 3.75000000e-01] [7.50000000e-01 2.72254979e-01 8.75000000e-01] [2.72254979e-01 2.50000000e-01 1.25000000e-01] [2.27745021e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.72254979e-01 8.75000000e-01] [2.50000000e-01 2.27745021e-01 3.75000000e-01] [2.27745021e-01 7.50000000e-01 6.25000000e-01] [2.72254979e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.27745021e-01 8.75000000e-01] [2.50000000e-01 7.72254979e-01 3.75000000e-01] [7.72254979e-01 7.50000000e-01 6.25000000e-01] [7.27745021e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.72254979e-01 3.75000000e-01] [7.50000000e-01 7.27745021e-01 8.75000000e-01] [2.84749267e-01 2.84749267e-01 4.87355583e-33] [2.15250733e-01 2.15250733e-01 5.00000000e-01] [7.15250733e-01 7.84749267e-01 2.50000000e-01] [7.84749267e-01 7.15250733e-01 7.50000000e-01] [2.15250733e-01 2.84749267e-01 7.50000000e-01] [2.84749267e-01 2.15250733e-01 2.50000000e-01] [7.84749267e-01 7.84749267e-01 5.00000000e-01] [7.15250733e-01 7.15250733e-01 2.70912368e-32] [7.15250733e-01 2.15250733e-01 2.50000000e-01] [7.84749267e-01 2.84749267e-01 7.50000000e-01] [2.84749267e-01 7.15250733e-01 0.00000000e+00] [2.15250733e-01 7.84749267e-01 5.00000000e-01] [7.84749267e-01 2.15250733e-01 5.00000000e-01] [7.15250733e-01 2.84749267e-01 1.53015319e-32] [2.15250733e-01 7.15250733e-01 7.50000000e-01] [2.84749267e-01 7.84749267e-01 2.50000000e-01] [1.00000000e+00 3.42722520e-01 6.80465758e-01] [5.00000000e-01 1.57277480e-01 1.80465758e-01] [6.57277480e-01 5.00000000e-01 9.30465758e-01] [8.42722520e-01 1.19896792e-32 4.30465758e-01] [5.00000000e-01 3.42722520e-01 6.95342424e-02] [1.00000000e+00 1.57277480e-01 5.69534242e-01] [8.42722520e-01 5.00000000e-01 8.19534242e-01] [6.57277480e-01 5.10371479e-32 3.19534242e-01] [3.42722520e-01 2.81919484e-32 3.19534242e-01] [1.57277480e-01 5.00000000e-01 8.19534242e-01] [1.57277480e-01 1.81465415e-32 4.30465758e-01] [3.42722520e-01 5.00000000e-01 9.30465758e-01] [5.00000000e-01 8.42722520e-01 1.80465758e-01] [1.00000000e+00 6.57277480e-01 6.80465758e-01] [1.00000000e+00 8.42722520e-01 5.69534242e-01] [5.00000000e-01 6.57277480e-01 6.95342424e-02] [1.00000000e+00 7.25161094e-01 8.25175975e-01] [5.00000000e-01 7.74838906e-01 3.25175975e-01] [2.74838906e-01 5.00000000e-01 7.51759752e-02] [2.25161094e-01 5.83281690e-32 5.75175975e-01] [5.00000000e-01 7.25161094e-01 9.24824025e-01] [1.00000000e+00 7.74838906e-01 4.24824025e-01] [2.25161094e-01 5.00000000e-01 6.74824025e-01] [2.74838906e-01 2.88400391e-32 1.74824025e-01] [7.25161094e-01 0.00000000e+00 1.74824025e-01] [7.74838906e-01 5.00000000e-01 6.74824025e-01] [7.74838906e-01 4.21258998e-32 5.75175975e-01] [7.25161094e-01 5.00000000e-01 7.51759752e-02] [5.00000000e-01 2.25161094e-01 3.25175975e-01] [1.00000000e+00 2.74838906e-01 8.25175975e-01] [1.00000000e+00 2.25161094e-01 4.24824025e-01] [5.00000000e-01 2.74838906e-01 9.24824025e-01] [1.58759718e-01 8.28783694e-01 4.32162878e-01] [3.41240282e-01 6.71216306e-01 9.32162878e-01] [1.71216306e-01 6.58759718e-01 6.82162878e-01] [3.28783694e-01 8.41240282e-01 1.82162878e-01] [3.41240282e-01 8.28783694e-01 3.17837122e-01] [1.58759718e-01 6.71216306e-01 8.17837122e-01] [3.28783694e-01 6.58759718e-01 6.78371218e-02] [1.71216306e-01 8.41240282e-01 5.67837122e-01] [8.41240282e-01 6.71216306e-01 8.17837122e-01] [6.58759718e-01 8.28783694e-01 3.17837122e-01] [8.28783694e-01 8.41240282e-01 5.67837122e-01] [6.71216306e-01 6.58759718e-01 6.78371218e-02] [6.58759718e-01 6.71216306e-01 9.32162878e-01] [8.41240282e-01 8.28783694e-01 4.32162878e-01] [6.71216306e-01 8.41240282e-01 1.82162878e-01] [8.28783694e-01 6.58759718e-01 6.82162878e-01] [6.58759718e-01 3.28783694e-01 9.32162878e-01] [8.41240282e-01 1.71216306e-01 4.32162878e-01] [6.71216306e-01 1.58759718e-01 1.82162878e-01] [8.28783694e-01 3.41240282e-01 6.82162878e-01] [8.41240282e-01 3.28783694e-01 8.17837122e-01] [6.58759718e-01 1.71216306e-01 3.17837122e-01] [8.28783694e-01 1.58759718e-01 5.67837122e-01] [6.71216306e-01 3.41240282e-01 6.78371218e-02] [3.41240282e-01 1.71216306e-01 3.17837122e-01] [1.58759718e-01 3.28783694e-01 8.17837122e-01] [3.28783694e-01 3.41240282e-01 6.78371218e-02] [1.71216306e-01 1.58759718e-01 5.67837122e-01] [1.58759718e-01 1.71216306e-01 4.32162878e-01] [3.41240282e-01 3.28783694e-01 9.32162878e-01] [1.71216306e-01 3.41240282e-01 6.82162878e-01] [3.28783694e-01 1.58759718e-01 1.82162878e-01]] cellpar = Cell([[9.509433151339008, -2.9824674894888567e-37, -1.1217155889972807e-38], [-1.8028094450783712e-37, 9.50943315133905, -1.573649960169637e-17], [-1.2214992852081363e-37, -3.349971323583516e-17, 21.497771346626436]]) forces = [[ 6.02211785e-09 3.75081002e-30 -1.33105363e-47] [-6.02211785e-09 3.28195877e-30 4.23968784e-30] [ 9.37702505e-31 6.02211785e-09 -9.97194357e-27] [ 1.14168014e-46 -6.02211785e-09 9.96558404e-27] [-6.02211785e-09 -3.75081002e-30 -8.47937568e-30] [ 6.02211785e-09 -2.34425626e-30 2.11984392e-30] [ 3.75081002e-30 -6.02211785e-09 9.96982372e-27] [ 4.68851253e-31 6.02211785e-09 -9.96399415e-27] [ 6.02211785e-09 1.64097938e-30 -4.10719760e-30] [-6.02211785e-09 3.75081002e-30 8.47937568e-30] [ 3.75081002e-30 6.02211785e-09 -9.96134435e-27] [ 7.03276879e-31 -6.02211785e-09 9.96399415e-27] [-6.02211785e-09 -1.40655376e-30 -4.23968784e-30] [ 6.02211785e-09 -1.87540501e-30 -4.23968784e-30] [ 9.37702505e-31 -6.02211785e-09 9.95922451e-27] [ 3.75081002e-30 6.02211785e-09 -9.96558404e-27] [-5.97788073e-10 -5.97788073e-10 9.89237909e-28] [ 5.97788073e-10 5.97788073e-10 -9.90032851e-28] [ 5.97788073e-10 -5.97788073e-10 9.88177987e-28] [-5.97788073e-10 5.97788073e-10 -9.84998221e-28] [ 5.97788073e-10 -5.97788073e-10 9.80758534e-28] [-5.97788073e-10 5.97788073e-10 -9.88177987e-28] [-5.97788073e-10 -5.97788073e-10 9.89900360e-28] [ 5.97788073e-10 5.97788073e-10 -9.89237909e-28] [ 5.97788073e-10 5.97788073e-10 -9.90827792e-28] [-5.97788073e-10 -5.97788073e-10 9.89237909e-28] [-5.97788073e-10 5.97788073e-10 -9.89237909e-28] [ 5.97788073e-10 -5.97788073e-10 9.91490243e-28] [-5.97788073e-10 5.97788073e-10 -9.89204787e-28] [ 5.97788073e-10 -5.97788073e-10 9.89237909e-28] [ 5.97788073e-10 5.97788073e-10 -9.89237909e-28] [-5.97788073e-10 -5.97788073e-10 9.88707948e-28] [-1.87540501e-30 3.73600216e-09 3.00834339e-09] [ 1.87540501e-30 -3.73600216e-09 3.00834339e-09] [-3.73600216e-09 -4.68598918e-27 3.00834339e-09] [ 3.73600216e-09 -4.68786458e-27 3.00834339e-09] [ 9.37702505e-31 3.73600216e-09 -3.00834339e-09] [ 8.79209155e-47 -3.73600216e-09 -3.00834339e-09] [ 3.73600216e-09 4.68692688e-27 -3.00834339e-09] [-3.73600216e-09 4.68833343e-27 -3.00834339e-09] [ 3.73600216e-09 4.68927113e-27 -3.00834339e-09] [-3.73600216e-09 4.68786458e-27 -3.00834339e-09] [-3.73600216e-09 -4.69161539e-27 3.00834339e-09] [ 3.73600216e-09 -4.68411377e-27 3.00834339e-09] [ 1.87540501e-30 3.73600216e-09 3.00834339e-09] [ 9.37702505e-31 -3.73600216e-09 3.00834339e-09] [ 2.81310752e-30 3.73600216e-09 -3.00834339e-09] [-9.37702505e-31 -3.73600216e-09 -3.00834339e-09] [ 4.68851253e-31 6.87495058e-09 -4.17358297e-09] [-1.99261782e-30 -6.87495058e-09 -4.17358297e-09] [-6.87495058e-09 6.50833163e-27 -4.17358297e-09] [ 6.87495058e-09 6.50036116e-27 -4.17358297e-09] [-1.17212813e-30 6.87495058e-09 4.17358297e-09] [-7.03276879e-31 -6.87495058e-09 4.17358297e-09] [ 6.87495058e-09 -6.50387754e-27 4.17358297e-09] [-6.87495058e-09 -6.50411197e-27 4.17358297e-09] [ 6.87495058e-09 -6.49895460e-27 4.17358297e-09] [-6.87495058e-09 -6.50528410e-27 4.17358297e-09] [-6.87495058e-09 6.50270541e-27 -4.17358297e-09] [ 6.87495058e-09 6.50387754e-27 -4.17358297e-09] [-1.17212813e-31 6.87495058e-09 -4.17358297e-09] [-2.34425626e-30 -6.87495058e-09 -4.17358297e-09] [-9.37702505e-31 6.87495058e-09 4.17358297e-09] [ 1.17212813e-30 -6.87495058e-09 4.17358297e-09] [ 2.93124148e-09 8.85816505e-09 -3.28846823e-09] [-2.93124148e-09 -8.85816505e-09 -3.28846823e-09] [-8.85816505e-09 2.93124148e-09 -3.28846823e-09] [ 8.85816505e-09 -2.93124148e-09 -3.28846823e-09] [-2.93124148e-09 8.85816505e-09 3.28846823e-09] [ 2.93124148e-09 -8.85816505e-09 3.28846823e-09] [ 8.85816505e-09 2.93124148e-09 3.28846823e-09] [-8.85816505e-09 -2.93124148e-09 3.28846823e-09] [-2.93124148e-09 -8.85816505e-09 3.28846823e-09] [ 2.93124148e-09 8.85816505e-09 3.28846823e-09] [ 8.85816505e-09 -2.93124148e-09 3.28846823e-09] [-8.85816505e-09 2.93124148e-09 3.28846823e-09] [ 2.93124148e-09 -8.85816505e-09 -3.28846823e-09] [-2.93124148e-09 8.85816505e-09 -3.28846823e-09] [-8.85816505e-09 -2.93124148e-09 -3.28846823e-09] [ 8.85816505e-09 2.93124148e-09 -3.28846823e-09] [ 2.93124148e-09 8.85816505e-09 -3.28846823e-09] [-2.93124148e-09 -8.85816505e-09 -3.28846823e-09] [-8.85816505e-09 2.93124148e-09 -3.28846823e-09] [ 8.85816505e-09 -2.93124148e-09 -3.28846823e-09] [-2.93124148e-09 8.85816505e-09 3.28846823e-09] [ 2.93124148e-09 -8.85816505e-09 3.28846823e-09] [ 8.85816505e-09 2.93124148e-09 3.28846823e-09] [-8.85816505e-09 -2.93124148e-09 3.28846823e-09] [-2.93124148e-09 -8.85816505e-09 3.28846823e-09] [ 2.93124148e-09 8.85816505e-09 3.28846823e-09] [ 8.85816505e-09 -2.93124148e-09 3.28846823e-09] [-8.85816505e-09 2.93124148e-09 3.28846823e-09] [ 2.93124148e-09 -8.85816505e-09 -3.28846823e-09] [-2.93124148e-09 8.85816505e-09 -3.28846823e-09] [-8.85816505e-09 -2.93124148e-09 -3.28846823e-09] [ 8.85816505e-09 2.93124148e-09 -3.28846823e-09]] stress = [ 6.43787667e-11 6.43787667e-11 2.08209185e-10 2.59800202e-26 -5.68032828e-48 -7.09533840e-64] energy per atom = -8.895724599500761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1