element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] 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 = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:40:20 -884.621858 2.819858 BFGS: 1 14:40:20 -888.916616 0.887224 BFGS: 2 14:40:20 -889.408472 0.541866 BFGS: 3 14:40:20 -889.819579 0.682435 BFGS: 4 14:40:21 -890.091315 0.596478 BFGS: 5 14:40:21 -890.451057 0.517251 BFGS: 6 14:40:22 -890.579535 0.337800 BFGS: 7 14:40:22 -890.667232 0.263162 BFGS: 8 14:40:22 -890.703502 0.269402 BFGS: 9 14:40:23 -890.723227 0.293419 BFGS: 10 14:40:24 -890.737810 0.319300 BFGS: 11 14:40:24 -890.753814 0.342757 BFGS: 12 14:40:25 -890.772833 0.356242 BFGS: 13 14:40:26 -890.797851 0.357263 BFGS: 14 14:40:26 -890.823840 0.351232 BFGS: 15 14:40:27 -890.851633 0.343397 BFGS: 16 14:40:27 -890.880778 0.335253 BFGS: 17 14:40:27 -890.910799 0.327264 BFGS: 18 14:40:28 -890.941295 0.319415 BFGS: 19 14:40:28 -890.972043 0.311684 BFGS: 20 14:40:29 -891.002867 0.304053 BFGS: 21 14:40:29 -891.033639 0.296512 BFGS: 22 14:40:29 -891.064267 0.289048 BFGS: 23 14:40:29 -891.094677 0.281654 BFGS: 24 14:40:29 -891.124819 0.274322 BFGS: 25 14:40:29 -891.154646 0.267131 BFGS: 26 14:40:29 -891.184139 0.260448 BFGS: 27 14:40:29 -891.213242 0.258351 BFGS: 28 14:40:30 -891.241942 0.255784 BFGS: 29 14:40:30 -891.270223 0.252822 BFGS: 30 14:40:30 -891.298061 0.249491 BFGS: 31 14:40:30 -891.325422 0.245817 BFGS: 32 14:40:31 -891.352320 0.241732 BFGS: 33 14:40:31 -891.378706 0.237320 BFGS: 34 14:40:31 -891.404552 0.232626 BFGS: 35 14:40:32 -891.429835 0.227680 BFGS: 36 14:40:33 -891.454534 0.222508 BFGS: 37 14:40:33 -891.478630 0.217129 BFGS: 38 14:40:33 -891.502106 0.211563 BFGS: 39 14:40:33 -891.524934 0.205826 BFGS: 40 14:40:33 -891.547110 0.199946 BFGS: 41 14:40:34 -891.568620 0.193897 BFGS: 42 14:40:34 -891.589421 0.187910 BFGS: 43 14:40:34 -891.609567 0.181481 BFGS: 44 14:40:35 -891.628991 0.174659 BFGS: 45 14:40:35 -891.647646 0.167559 BFGS: 46 14:40:35 -891.665510 0.160283 BFGS: 47 14:40:36 -891.682559 0.152851 BFGS: 48 14:40:36 -891.698779 0.145282 BFGS: 49 14:40:36 -891.714154 0.137592 BFGS: 50 14:40:36 -891.728674 0.129795 BFGS: 51 14:40:36 -891.742324 0.121887 BFGS: 52 14:40:37 -891.755102 0.113841 BFGS: 53 14:40:37 -891.766991 0.105696 BFGS: 54 14:40:38 -891.777982 0.097468 BFGS: 55 14:40:38 -891.788066 0.089166 BFGS: 56 14:40:38 -891.797233 0.080773 BFGS: 57 14:40:39 -891.805473 0.072303 BFGS: 58 14:40:39 -891.812763 0.063647 BFGS: 59 14:40:39 -891.819097 0.056489 BFGS: 60 14:40:40 -891.824471 0.053181 BFGS: 61 14:40:40 -891.828882 0.049799 BFGS: 62 14:40:40 -891.832320 0.046358 BFGS: 63 14:40:41 -891.834785 0.042850 BFGS: 64 14:40:41 -891.836273 0.039296 BFGS: 65 14:40:41 -891.836797 0.035620 BFGS: 66 14:40:42 -891.836824 0.035313 BFGS: 67 14:40:42 -891.837228 0.030304 BFGS: 68 14:40:42 -891.837646 0.025230 BFGS: 69 14:40:43 -891.838303 0.021440 BFGS: 70 14:40:43 -891.838895 0.026248 BFGS: 71 14:40:44 -891.839496 0.026490 BFGS: 72 14:40:44 -891.840156 0.022512 BFGS: 73 14:40:45 -891.841012 0.014169 BFGS: 74 14:40:45 -891.841716 0.014776 BFGS: 75 14:40:46 -891.842120 0.011404 BFGS: 76 14:40:46 -891.842223 0.004897 BFGS: 77 14:40:47 -891.842240 0.001079 BFGS: 78 14:40:47 -891.842242 0.000202 BFGS: 79 14:40:48 -891.842242 0.000087 BFGS: 80 14:40:48 -891.842242 0.000034 BFGS: 81 14:40:49 -891.842242 0.000024 BFGS: 82 14:40:49 -891.842242 0.000010 BFGS: 83 14:40:50 -891.842242 0.000002 BFGS: 84 14:40:50 -891.842242 0.000000 BFGS: 85 14:40:50 -891.842242 0.000000 BFGS: 86 14:40:51 -891.842242 0.000000 Minimization converged after 86 steps. Maximum force component: 2.015586872849202e-09 eV/Angstrom Maximum stress component: 6.014206515703459e-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 = [[4.33645576e-01 1.26262388e-32 8.24856150e-33] [4.72164258e-17 4.33645576e-01 1.59761612e-31] [5.66354424e-01 5.66354424e-01 1.22451632e-16] [1.00312243e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.66978909e-01 3.33333333e-01] [2.33021091e-01 8.99687757e-01 3.33333333e-01] [7.66978909e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.00312243e-01 6.66666667e-01] [8.99687757e-01 2.33021091e-01 6.66666667e-01] [5.66354424e-01 0.00000000e+00 0.00000000e+00] [4.24947832e-16 5.66354424e-01 1.22451632e-16] [4.33645576e-01 4.33645576e-01 1.00719277e-31] [2.33021091e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.99687757e-01 3.33333333e-01] [1.00312243e-01 7.66978909e-01 3.33333333e-01] [8.99687757e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.33021091e-01 6.66666667e-01] [7.66978909e-01 1.00312243e-01 6.66666667e-01] [2.86550016e-01 0.00000000e+00 6.03447394e-32] [1.00000000e+00 2.86550016e-01 0.00000000e+00] [7.13449984e-01 7.13449984e-01 1.22451632e-16] [9.53216682e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.19883349e-01 3.33333333e-01] [3.80116651e-01 4.67833176e-02 3.33333333e-01] [6.19883349e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.53216682e-01 6.66666667e-01] [4.67833176e-02 3.80116651e-01 6.66666667e-01] [7.13449984e-01 1.03563532e-32 0.00000000e+00] [1.00000000e+00 7.13449984e-01 1.22451632e-16] [2.86550016e-01 2.86550016e-01 1.09401974e-31] [3.80116651e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.67833176e-02 3.33333333e-01] [9.53216682e-01 6.19883349e-01 3.33333333e-01] [4.67833176e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.80116651e-01 6.66666667e-01] [6.19883349e-01 9.53216682e-01 6.66666667e-01] [2.24194520e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 2.24194520e-01 5.00000000e-01] [7.75805480e-01 7.75805480e-01 5.00000000e-01] [8.90861187e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.57527854e-01 8.33333333e-01] [4.42472146e-01 1.09138813e-01 8.33333333e-01] [5.57527854e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.90861187e-01 1.66666667e-01] [1.09138813e-01 4.42472146e-01 1.66666667e-01] [7.75805480e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.75805480e-01 5.00000000e-01] [2.24194520e-01 2.24194520e-01 5.00000000e-01] [4.42472146e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.09138813e-01 8.33333333e-01] [8.90861187e-01 5.57527854e-01 8.33333333e-01] [1.09138813e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.42472146e-01 1.66666667e-01] [5.57527854e-01 8.90861187e-01 1.66666667e-01] [5.10748141e-01 4.89251859e-01 6.89191013e-01] [5.10748141e-01 2.14962825e-02 6.89191013e-01] [9.78503718e-01 4.89251859e-01 6.89191013e-01] [4.89251859e-01 5.10748141e-01 3.10808987e-01] [2.14962825e-02 5.10748141e-01 3.10808987e-01] [4.89251859e-01 9.78503718e-01 3.10808987e-01] [1.77414808e-01 8.22585192e-01 2.25243467e-02] [1.77414808e-01 3.54829616e-01 2.25243467e-02] [6.45170384e-01 8.22585192e-01 2.25243467e-02] [1.55918525e-01 8.44081475e-01 6.44142320e-01] [6.88162949e-01 8.44081475e-01 6.44142320e-01] [1.55918525e-01 3.11837051e-01 6.44142320e-01] [8.44081475e-01 1.55918525e-01 3.55857680e-01] [8.44081475e-01 6.88162949e-01 3.55857680e-01] [3.11837051e-01 1.55918525e-01 3.55857680e-01] [8.22585192e-01 1.77414808e-01 9.77475653e-01] [3.54829616e-01 1.77414808e-01 9.77475653e-01] [8.22585192e-01 6.45170384e-01 9.77475653e-01] [6.87513740e-01 7.66109663e-01 5.51610669e-01] [2.33890337e-01 9.21404077e-01 5.51610669e-01] [7.85959232e-02 3.12486260e-01 5.51610669e-01] [7.66109663e-01 6.87513740e-01 4.48389331e-01] [9.21404077e-01 2.33890337e-01 4.48389331e-01] [3.12486260e-01 7.85959232e-02 4.48389331e-01] [3.54180406e-01 9.94429962e-02 8.84944003e-01] [9.00557004e-01 2.54737410e-01 8.84944003e-01] [7.45262590e-01 6.45819594e-01 8.84944003e-01] [4.32776330e-01 2.08470730e-02 7.81722664e-01] [5.88070743e-01 5.67223670e-01 7.81722664e-01] [9.79152927e-01 4.11929257e-01 7.81722664e-01] [2.08470730e-02 4.32776330e-01 2.18277336e-01] [5.67223670e-01 5.88070743e-01 2.18277336e-01] [4.11929257e-01 9.79152927e-01 2.18277336e-01] [9.94429962e-02 3.54180406e-01 1.15055997e-01] [2.54737410e-01 9.00557004e-01 1.15055997e-01] [6.45819594e-01 7.45262590e-01 1.15055997e-01] [3.12486260e-01 2.33890337e-01 4.48389331e-01] [7.66109663e-01 7.85959232e-02 4.48389331e-01] [9.21404077e-01 6.87513740e-01 4.48389331e-01] [2.33890337e-01 3.12486260e-01 5.51610669e-01] [7.85959232e-02 7.66109663e-01 5.51610669e-01] [6.87513740e-01 9.21404077e-01 5.51610669e-01] [9.79152927e-01 5.67223670e-01 7.81722664e-01] [4.32776330e-01 4.11929257e-01 7.81722664e-01] [5.88070743e-01 2.08470730e-02 7.81722664e-01] [9.00557004e-01 6.45819594e-01 8.84944003e-01] [7.45262590e-01 9.94429962e-02 8.84944003e-01] [3.54180406e-01 2.54737410e-01 8.84944003e-01] [6.45819594e-01 9.00557004e-01 1.15055997e-01] [9.94429962e-02 7.45262590e-01 1.15055997e-01] [2.54737410e-01 3.54180406e-01 1.15055997e-01] [5.67223670e-01 9.79152927e-01 2.18277336e-01] [4.11929257e-01 4.32776330e-01 2.18277336e-01] [2.08470730e-02 5.88070743e-01 2.18277336e-01]] cellpar = Cell([[18.81079318449386, 5.718252128336757e-18, -1.832737034466313e-17], [-9.405396592246928, 16.290624763106862, -2.6032494193960165e-16], [-7.224971689120126e-18, 3.936205977271299e-15, 7.097997673485518]]) forces = [[-7.58108202e-10 -2.27599878e-28 7.38625408e-28] [ 3.79054101e-10 -6.56540962e-10 1.04946659e-26] [ 3.79054101e-10 6.56540962e-10 -1.12289362e-26] [-7.58108202e-10 -2.30455664e-28 7.31159631e-28] [ 3.79054101e-10 -6.56540962e-10 1.04884444e-26] [ 3.79054101e-10 6.56540962e-10 -1.12227148e-26] [-7.58108202e-10 -2.27599878e-28 7.39247556e-28] [ 3.79054101e-10 -6.56540962e-10 1.04946659e-26] [ 3.79054101e-10 6.56540962e-10 -1.12295584e-26] [ 7.58108202e-10 2.30455664e-28 -7.27115668e-28] [-3.79054101e-10 6.56540962e-10 -1.04946659e-26] [-3.79054101e-10 -6.56540962e-10 1.12214705e-26] [ 7.58108202e-10 2.27599878e-28 -7.37381112e-28] [-3.79054101e-10 6.56540962e-10 -1.04833700e-26] [-3.79054101e-10 -6.56540962e-10 1.12351577e-26] [ 7.58108202e-10 2.29741718e-28 -7.34892519e-28] [-3.79054101e-10 6.56540962e-10 -1.04934216e-26] [-3.79054101e-10 -6.56540962e-10 1.12224037e-26] [ 4.88895660e-10 1.48618329e-28 -4.75864809e-28] [-2.44447830e-10 4.23396062e-10 -6.76588877e-27] [-2.44447830e-10 -4.23396062e-10 7.24274513e-27] [ 4.88895660e-10 1.48618329e-28 -4.75709272e-28] [-2.44447830e-10 4.23396062e-10 -6.76557770e-27] [-2.44447830e-10 -4.23396062e-10 7.24346449e-27] [ 4.88895660e-10 1.48618329e-28 -4.75242661e-28] [-2.44447830e-10 4.23396062e-10 -6.76565546e-27] [-2.44447830e-10 -4.23396062e-10 7.24315341e-27] [-4.88895660e-10 -1.47904382e-28 4.76953568e-28] [ 2.44447830e-10 -4.23396062e-10 6.76557770e-27] [ 2.44447830e-10 4.23396062e-10 -7.24223963e-27] [-4.88895660e-10 -1.48975302e-28 4.77264642e-28] [ 2.44447830e-10 -4.23396062e-10 6.76713307e-27] [ 2.44447830e-10 4.23396062e-10 -7.24159804e-27] [-4.88895660e-10 -1.47904382e-28 4.75932856e-28] [ 2.44447830e-10 -4.23396062e-10 6.76588877e-27] [ 2.44447830e-10 4.23396062e-10 -7.24222019e-27] [ 1.59257340e-09 4.82695032e-28 -1.55320086e-27] [-7.96286698e-10 1.37920902e-09 -2.20398243e-26] [-7.96286698e-10 -1.37920902e-09 2.35927141e-26] [ 1.59257340e-09 4.81267139e-28 -1.55351194e-27] [-7.96286698e-10 1.37920902e-09 -2.20399798e-26] [-7.96286698e-10 -1.37920902e-09 2.35914698e-26] [ 1.59257340e-09 4.84122925e-28 -1.55444516e-27] [-7.96286698e-10 1.37920902e-09 -2.20392022e-26] [-7.96286698e-10 -1.37920902e-09 2.35927141e-26] [-1.59257340e-09 -4.84122925e-28 1.55086781e-27] [ 7.96286698e-10 -1.37920902e-09 2.20373357e-26] [ 7.96286698e-10 1.37920902e-09 -2.35939584e-26] [-1.59257340e-09 -4.75555567e-28 1.54277988e-27] [ 7.96286698e-10 -1.37920902e-09 2.20336028e-26] [ 7.96286698e-10 1.37920902e-09 -2.35919947e-26] [-1.59257340e-09 -4.86978711e-28 1.55102334e-27] [ 7.96286698e-10 -1.37920902e-09 2.20374913e-26] [ 7.96286698e-10 1.37920902e-09 -2.35945805e-26] [ 1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [ 3.43418450e-26 2.05840350e-10 -2.43443016e-11] [-1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [-1.78262972e-10 1.02920175e-10 2.43443016e-11] [ 1.78262972e-10 1.02920175e-10 2.43443016e-11] [-3.43418450e-26 -2.05840350e-10 2.43443016e-11] [ 1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [ 3.43418450e-26 2.05840350e-10 -2.43443016e-11] [-1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [-1.78262972e-10 1.02920175e-10 2.43443016e-11] [ 1.78262972e-10 1.02920175e-10 2.43443016e-11] [-3.43418450e-26 -2.05840350e-10 2.43443016e-11] [ 1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [ 3.43418450e-26 2.05840350e-10 -2.43443016e-11] [-1.78262972e-10 -1.02920175e-10 -2.43443016e-11] [-1.78262972e-10 1.02920175e-10 2.43443016e-11] [ 1.78262972e-10 1.02920175e-10 2.43443016e-11] [-3.43418450e-26 -2.05840350e-10 2.43443016e-11] [ 1.06709764e-09 -7.42776602e-10 2.01558687e-09] [ 1.09714584e-10 1.29552197e-09 2.01558687e-09] [-1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.06709764e-09 7.42776602e-10 -2.01558687e-09] [ 1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [ 1.06709764e-09 -7.42776602e-10 2.01558687e-09] [ 1.09714584e-10 1.29552197e-09 2.01558687e-09] [-1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.06709764e-09 7.42776602e-10 -2.01558687e-09] [ 1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [ 1.06709764e-09 -7.42776602e-10 2.01558687e-09] [ 1.09714584e-10 1.29552197e-09 2.01558687e-09] [-1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.06709764e-09 7.42776602e-10 -2.01558687e-09] [ 1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [-1.06709764e-09 7.42776602e-10 -2.01558687e-09] [-1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [ 1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.06709764e-09 -7.42776602e-10 2.01558687e-09] [-1.09714584e-10 1.29552197e-09 2.01558687e-09] [-1.06709764e-09 7.42776602e-10 -2.01558687e-09] [-1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [ 1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.06709764e-09 -7.42776602e-10 2.01558687e-09] [-1.09714584e-10 1.29552197e-09 2.01558687e-09] [-1.06709764e-09 7.42776602e-10 -2.01558687e-09] [-1.09714584e-10 -1.29552197e-09 -2.01558687e-09] [ 1.17681223e-09 5.52745368e-10 -2.01558687e-09] [ 1.17681223e-09 -5.52745368e-10 2.01558687e-09] [-1.06709764e-09 -7.42776602e-10 2.01558687e-09] [-1.09714584e-10 1.29552197e-09 2.01558687e-09]] stress = [ 5.61729926e-11 5.61729926e-11 6.01420652e-11 -2.26268566e-26 2.72391815e-27 -2.67230925e-26] energy per atom = -8.257798537520895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0