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 14:26:28 -858.862679 1.050482 BFGS: 1 14:26:28 -859.347674 0.588538 BFGS: 2 14:26:28 -859.635003 0.327677 BFGS: 3 14:26:28 -859.678985 0.279922 BFGS: 4 14:26:28 -859.714051 0.242793 BFGS: 5 14:26:28 -859.755094 0.263436 BFGS: 6 14:26:29 -859.836276 0.328225 BFGS: 7 14:26:29 -859.918454 0.321848 BFGS: 8 14:26:29 -859.996292 0.331861 BFGS: 9 14:26:29 -860.071586 0.344824 BFGS: 10 14:26:29 -860.143989 0.362274 BFGS: 11 14:26:29 -860.193502 0.380155 BFGS: 12 14:26:30 -860.222379 0.397534 BFGS: 13 14:26:30 -860.238535 0.408617 BFGS: 14 14:26:30 -860.258662 0.414300 BFGS: 15 14:26:30 -860.285195 0.410399 BFGS: 16 14:26:30 -860.312915 0.400545 BFGS: 17 14:26:30 -860.341990 0.387309 BFGS: 18 14:26:30 -860.371929 0.371253 BFGS: 19 14:26:31 -860.402256 0.353666 BFGS: 20 14:26:31 -860.432578 0.335068 BFGS: 21 14:26:31 -860.462473 0.315630 BFGS: 22 14:26:31 -860.491628 0.295468 BFGS: 23 14:26:31 -860.519809 0.276703 BFGS: 24 14:26:31 -860.546820 0.263480 BFGS: 25 14:26:32 -860.572380 0.248742 BFGS: 26 14:26:32 -860.596480 0.232815 BFGS: 27 14:26:32 -860.619013 0.216084 BFGS: 28 14:26:32 -860.639898 0.198735 BFGS: 29 14:26:32 -860.659072 0.180880 BFGS: 30 14:26:32 -860.676484 0.162583 BFGS: 31 14:26:32 -860.692095 0.143871 BFGS: 32 14:26:32 -860.705850 0.124813 BFGS: 33 14:26:32 -860.717713 0.105453 BFGS: 34 14:26:32 -860.727651 0.085821 BFGS: 35 14:26:32 -860.735633 0.065937 BFGS: 36 14:26:32 -860.741630 0.047287 BFGS: 37 14:26:32 -860.745600 0.041785 BFGS: 38 14:26:32 -860.747502 0.062666 BFGS: 39 14:26:32 -860.747767 0.070164 BFGS: 40 14:26:32 -860.748010 0.073491 BFGS: 41 14:26:32 -860.748861 0.078480 BFGS: 42 14:26:32 -860.750077 0.077429 BFGS: 43 14:26:33 -860.751745 0.066536 BFGS: 44 14:26:33 -860.753380 0.053296 BFGS: 45 14:26:33 -860.755119 0.057137 BFGS: 46 14:26:33 -860.757338 0.058706 BFGS: 47 14:26:33 -860.760149 0.058604 BFGS: 48 14:26:33 -860.763510 0.057329 BFGS: 49 14:26:33 -860.767338 0.055208 BFGS: 50 14:26:33 -860.771543 0.052454 BFGS: 51 14:26:33 -860.776041 0.053424 BFGS: 52 14:26:33 -860.780753 0.056205 BFGS: 53 14:26:33 -860.785600 0.057919 BFGS: 54 14:26:33 -860.790505 0.058647 BFGS: 55 14:26:33 -860.795397 0.058464 BFGS: 56 14:26:33 -860.800084 0.057463 BFGS: 57 14:26:34 -860.804479 0.055762 BFGS: 58 14:26:34 -860.808577 0.053400 BFGS: 59 14:26:34 -860.812373 0.050523 BFGS: 60 14:26:34 -860.815863 0.047330 BFGS: 61 14:26:34 -860.819052 0.043956 BFGS: 62 14:26:34 -860.821942 0.040335 BFGS: 63 14:26:35 -860.824532 0.036950 BFGS: 64 14:26:35 -860.826830 0.034681 BFGS: 65 14:26:35 -860.828829 0.032182 BFGS: 66 14:26:35 -860.830523 0.029435 BFGS: 67 14:26:35 -860.831908 0.026408 BFGS: 68 14:26:35 -860.832979 0.023053 BFGS: 69 14:26:35 -860.833742 0.019273 BFGS: 70 14:26:36 -860.834208 0.014885 BFGS: 71 14:26:36 -860.834411 0.013253 BFGS: 72 14:26:36 -860.834581 0.012176 BFGS: 73 14:26:36 -860.834939 0.008152 BFGS: 74 14:26:36 -860.835204 0.006572 BFGS: 75 14:26:36 -860.835314 0.003833 BFGS: 76 14:26:36 -860.835333 0.001914 BFGS: 77 14:26:36 -860.835337 0.000805 BFGS: 78 14:26:37 -860.835339 0.000268 BFGS: 79 14:26:37 -860.835340 0.000133 BFGS: 80 14:26:37 -860.835340 0.000083 BFGS: 81 14:26:37 -860.835340 0.000063 BFGS: 82 14:26:37 -860.835340 0.000025 BFGS: 83 14:26:37 -860.835340 0.000007 BFGS: 84 14:26:37 -860.835340 0.000002 BFGS: 85 14:26:37 -860.835340 0.000001 BFGS: 86 14:26:37 -860.835340 0.000000 BFGS: 87 14:26:37 -860.835340 0.000000 BFGS: 88 14:26:38 -860.835340 0.000000 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 14:26:45 -849.935425 2.240608 BFGS: 1 14:26:45 -852.317755 0.759557 BFGS: 2 14:26:45 -852.633617 0.453124 BFGS: 3 14:26:45 -852.864951 0.269482 BFGS: 4 14:26:45 -852.908172 0.210269 BFGS: 5 14:26:46 -852.930095 0.174120 BFGS: 6 14:26:46 -852.937178 0.162130 BFGS: 7 14:26:46 -852.941138 0.155637 BFGS: 8 14:26:46 -852.944082 0.151583 BFGS: 9 14:26:46 -852.948838 0.146249 BFGS: 10 14:26:46 -852.953858 0.142581 BFGS: 11 14:26:46 -852.959126 0.141212 BFGS: 12 14:26:47 -852.965080 0.141985 BFGS: 13 14:26:47 -852.974644 0.144262 BFGS: 14 14:26:47 -852.985078 0.145636 BFGS: 15 14:26:47 -852.996496 0.149110 BFGS: 16 14:26:47 -853.008560 0.163505 BFGS: 17 14:26:47 -853.020990 0.173881 BFGS: 18 14:26:47 -853.033589 0.180207 BFGS: 19 14:26:48 -853.046207 0.183472 BFGS: 20 14:26:48 -853.058731 0.184481 BFGS: 21 14:26:48 -853.071087 0.183784 BFGS: 22 14:26:48 -853.083219 0.181824 BFGS: 23 14:26:48 -853.095090 0.178938 BFGS: 24 14:26:48 -853.106677 0.175386 BFGS: 25 14:26:49 -853.117962 0.171363 BFGS: 26 14:26:49 -853.128952 0.166905 BFGS: 27 14:26:49 -853.139646 0.178299 BFGS: 28 14:26:49 -853.150052 0.189577 BFGS: 29 14:26:49 -853.160162 0.200654 BFGS: 30 14:26:49 -853.169989 0.211554 BFGS: 31 14:26:50 -853.179561 0.222283 BFGS: 32 14:26:50 -853.188896 0.232826 BFGS: 33 14:26:50 -853.197925 0.243149 BFGS: 34 14:26:50 -853.206852 0.253251 BFGS: 35 14:26:50 -853.215561 0.263129 BFGS: 36 14:26:50 -853.224033 0.272739 BFGS: 37 14:26:50 -853.232227 0.282103 BFGS: 38 14:26:51 -853.240103 0.291539 BFGS: 39 14:26:51 -853.247791 0.300719 BFGS: 40 14:26:51 -853.255248 0.309616 BFGS: 41 14:26:51 -853.262464 0.318221 BFGS: 42 14:26:52 -853.269440 0.326654 BFGS: 43 14:26:52 -853.276188 0.334957 BFGS: 44 14:26:52 -853.282731 0.342904 BFGS: 45 14:26:52 -853.289083 0.350354 BFGS: 46 14:26:52 -853.295220 0.357416 BFGS: 47 14:26:53 -853.301178 0.364064 BFGS: 48 14:26:53 -853.306978 0.370326 BFGS: 49 14:26:53 -853.312638 0.376187 BFGS: 50 14:26:53 -853.318182 0.381624 BFGS: 51 14:26:53 -853.323647 0.386613 BFGS: 52 14:26:54 -853.329008 0.391208 BFGS: 53 14:26:54 -853.334310 0.395359 BFGS: 54 14:26:54 -853.339561 0.399086 BFGS: 55 14:26:54 -853.344923 0.401945 BFGS: 56 14:26:55 -853.350369 0.404181 BFGS: 57 14:26:55 -853.355931 0.405747 BFGS: 58 14:26:55 -853.361651 0.406603 BFGS: 59 14:26:55 -853.367573 0.406710 BFGS: 60 14:26:56 -853.373741 0.406030 BFGS: 61 14:26:56 -853.380201 0.404527 BFGS: 62 14:26:56 -853.387001 0.402169 BFGS: 63 14:26:56 -853.394187 0.398931 BFGS: 64 14:26:57 -853.401774 0.394872 BFGS: 65 14:26:57 -853.409687 0.390168 BFGS: 66 14:26:57 -853.417978 0.384787 BFGS: 67 14:26:57 -853.426735 0.378637 BFGS: 68 14:26:57 -853.435965 0.371765 BFGS: 69 14:26:58 -853.445668 0.364216 BFGS: 70 14:26:58 -853.455840 0.356046 BFGS: 71 14:26:58 -853.466464 0.347321 BFGS: 72 14:26:58 -853.477519 0.338110 BFGS: 73 14:26:58 -853.488673 0.328701 BFGS: 74 14:26:59 -853.499853 0.319281 BFGS: 75 14:26:59 -853.511062 0.309900 BFGS: 76 14:26:59 -853.522320 0.300567 BFGS: 77 14:26:59 -853.533637 0.291313 BFGS: 78 14:26:59 -853.545016 0.282154 BFGS: 79 14:27:00 -853.556456 0.273103 BFGS: 80 14:27:00 -853.567957 0.264247 BFGS: 81 14:27:00 -853.579516 0.255649 BFGS: 82 14:27:00 -853.591126 0.247146 BFGS: 83 14:27:01 -853.602780 0.238757 BFGS: 84 14:27:01 -853.614472 0.230442 BFGS: 85 14:27:01 -853.626186 0.222127 BFGS: 86 14:27:01 -853.637912 0.213931 BFGS: 87 14:27:01 -853.649640 0.205864 BFGS: 88 14:27:02 -853.661363 0.197928 BFGS: 89 14:27:02 -853.673067 0.190124 BFGS: 90 14:27:02 -853.684759 0.182419 BFGS: 91 14:27:03 -853.696433 0.174840 BFGS: 92 14:27:03 -853.708055 0.167401 BFGS: 93 14:27:03 -853.719648 0.160021 BFGS: 94 14:27:04 -853.731185 0.152767 BFGS: 95 14:27:04 -853.742607 0.145739 BFGS: 96 14:27:04 -853.753896 0.138980 BFGS: 97 14:27:04 -853.765066 0.133636 BFGS: 98 14:27:05 -853.776147 0.132057 BFGS: 99 14:27:05 -853.787128 0.130295 BFGS: 100 14:27:05 -853.797991 0.128363 BFGS: 101 14:27:05 -853.808722 0.126265 BFGS: 102 14:27:05 -853.819303 0.124000 BFGS: 103 14:27:06 -853.829717 0.121569 BFGS: 104 14:27:06 -853.839948 0.118938 BFGS: 105 14:27:06 -853.849989 0.116110 BFGS: 106 14:27:06 -853.859806 0.113237 BFGS: 107 14:27:07 -853.869383 0.110229 BFGS: 108 14:27:07 -853.878707 0.107070 BFGS: 109 14:27:07 -853.887780 0.103834 BFGS: 110 14:27:07 -853.896302 0.100762 BFGS: 111 14:27:08 -853.904400 0.097561 BFGS: 112 14:27:08 -853.912092 0.094275 BFGS: 113 14:27:08 -853.919390 0.090937 BFGS: 114 14:27:08 -853.926304 0.087549 BFGS: 115 14:27:08 -853.932844 0.084111 BFGS: 116 14:27:09 -853.939015 0.080515 BFGS: 117 14:27:09 -853.944848 0.076783 BFGS: 118 14:27:09 -853.950336 0.073012 BFGS: 119 14:27:09 -853.955496 0.069155 BFGS: 120 14:27:09 -853.960242 0.065462 BFGS: 121 14:27:09 -853.964619 0.061783 BFGS: 122 14:27:09 -853.968634 0.057983 BFGS: 123 14:27:09 -853.972323 0.054022 BFGS: 124 14:27:09 -853.975729 0.049819 BFGS: 125 14:27:09 -853.978896 0.044833 BFGS: 126 14:27:09 -853.981734 0.039435 BFGS: 127 14:27:09 -853.984170 0.033403 BFGS: 128 14:27:10 -853.986121 0.026593 BFGS: 129 14:27:10 -853.987459 0.023101 BFGS: 130 14:27:10 -853.987927 0.022785 BFGS: 131 14:27:10 -853.988312 0.020161 BFGS: 132 14:27:10 -853.988941 0.011901 BFGS: 133 14:27:10 -853.989184 0.006789 BFGS: 134 14:27:10 -853.989284 0.005563 BFGS: 135 14:27:10 -853.989344 0.004784 BFGS: 136 14:27:10 -853.989428 0.003667 BFGS: 137 14:27:10 -853.989493 0.003087 BFGS: 138 14:27:11 -853.989521 0.003117 BFGS: 139 14:27:11 -853.989530 0.003095 BFGS: 140 14:27:11 -853.989537 0.002828 BFGS: 141 14:27:11 -853.989549 0.002019 BFGS: 142 14:27:11 -853.989558 0.001190 BFGS: 143 14:27:11 -853.989561 0.000429 BFGS: 144 14:27:11 -853.989562 0.000126 BFGS: 145 14:27:11 -853.989562 0.000075 BFGS: 146 14:27:12 -853.989562 0.000047 BFGS: 147 14:27:12 -853.989562 0.000022 BFGS: 148 14:27:12 -853.989562 0.000010 BFGS: 149 14:27:12 -853.989562 0.000003 BFGS: 150 14:27:12 -853.989562 0.000001 BFGS: 151 14:27:12 -853.989562 0.000000 BFGS: 152 14:27:13 -853.989562 0.000000 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