element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', '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: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 16:43:09 -964.923380 1.1539 BFGS: 1 16:43:10 -965.583068 0.6625 BFGS: 2 16:43:10 -965.889966 0.4958 BFGS: 3 16:43:11 -965.998274 0.3537 BFGS: 4 16:43:12 -966.043226 0.2859 BFGS: 5 16:43:12 -966.060892 0.2803 BFGS: 6 16:43:13 -966.079579 0.2722 BFGS: 7 16:43:14 -966.093943 0.2747 BFGS: 8 16:43:14 -966.111516 0.2738 BFGS: 9 16:43:14 -966.136498 0.2678 BFGS: 10 16:43:15 -966.164179 0.2566 BFGS: 11 16:43:16 -966.193305 0.2443 BFGS: 12 16:43:16 -966.222739 0.2594 BFGS: 13 16:43:17 -966.251116 0.2644 BFGS: 14 16:43:17 -966.277119 0.2530 BFGS: 15 16:43:17 -966.299719 0.2292 BFGS: 16 16:43:17 -966.318324 0.1957 BFGS: 17 16:43:17 -966.332773 0.1733 BFGS: 18 16:43:18 -966.343412 0.1636 BFGS: 19 16:43:18 -966.351341 0.1551 BFGS: 20 16:43:19 -966.358712 0.1475 BFGS: 21 16:43:19 -966.367963 0.1413 BFGS: 22 16:43:21 -966.380349 0.1358 BFGS: 23 16:43:23 -966.395466 0.1306 BFGS: 24 16:43:25 -966.407999 0.1246 BFGS: 25 16:43:28 -966.412701 0.1214 BFGS: 26 16:43:29 -966.417705 0.1130 BFGS: 27 16:43:30 -966.421969 0.1013 BFGS: 28 16:43:31 -966.427093 0.0790 BFGS: 29 16:43:32 -966.430164 0.0624 BFGS: 30 16:43:34 -966.431552 0.0535 BFGS: 31 16:43:37 -966.432362 0.0520 BFGS: 32 16:43:39 -966.433271 0.0506 BFGS: 33 16:43:40 -966.434133 0.0492 BFGS: 34 16:43:41 -966.434602 0.0498 BFGS: 35 16:43:42 -966.434872 0.0503 BFGS: 36 16:43:43 -966.435214 0.0508 BFGS: 37 16:43:45 -966.435909 0.0515 BFGS: 38 16:43:46 -966.437361 0.0711 BFGS: 39 16:43:48 -966.439381 0.0876 BFGS: 40 16:43:49 -966.441727 0.0940 BFGS: 41 16:43:50 -966.444325 0.0928 BFGS: 42 16:43:50 -966.447014 0.0856 BFGS: 43 16:43:51 -966.449604 0.0730 BFGS: 44 16:43:52 -966.451879 0.0556 BFGS: 45 16:43:54 -966.453601 0.0331 BFGS: 46 16:43:55 -966.454433 0.0190 BFGS: 47 16:43:56 -966.454616 0.0141 BFGS: 48 16:43:58 -966.454834 0.0066 BFGS: 49 16:44:00 -966.454864 0.0072 BFGS: 50 16:44:01 -966.454886 0.0078 BFGS: 51 16:44:02 -966.454904 0.0080 BFGS: 52 16:44:03 -966.454926 0.0078 BFGS: 53 16:44:05 -966.454954 0.0092 BFGS: 54 16:44:06 -966.454997 0.0116 BFGS: 55 16:44:08 -966.455053 0.0120 BFGS: 56 16:44:09 -966.455107 0.0089 BFGS: 57 16:44:09 -966.455142 0.0042 BFGS: 58 16:44:11 -966.455157 0.0033 BFGS: 59 16:44:13 -966.455164 0.0027 BFGS: 60 16:44:14 -966.455167 0.0027 BFGS: 61 16:44:16 -966.455168 0.0026 BFGS: 62 16:44:17 -966.455169 0.0025 BFGS: 63 16:44:17 -966.455169 0.0025 BFGS: 64 16:44:18 -966.455170 0.0025 BFGS: 65 16:44:19 -966.455172 0.0024 BFGS: 66 16:44:20 -966.455177 0.0021 BFGS: 67 16:44:20 -966.455186 0.0015 BFGS: 68 16:44:21 -966.455197 0.0012 BFGS: 69 16:44:22 -966.455205 0.0006 BFGS: 70 16:44:24 -966.455207 0.0002 BFGS: 71 16:44:26 -966.455207 0.0001 BFGS: 72 16:44:27 -966.455207 0.0001 BFGS: 73 16:44:27 -966.455207 0.0000 BFGS: 74 16:44:28 -966.455207 0.0000 BFGS: 75 16:44:29 -966.455207 0.0000 BFGS: 76 16:44:30 -966.455207 0.0000 BFGS: 77 16:44:31 -966.455207 0.0000 BFGS: 78 16:44:32 -966.455207 0.0000 BFGS: 79 16:44:32 -966.455207 0.0000 BFGS: 80 16:44:33 -966.455207 0.0000 Minimization converged after 80 steps. Maximum force component: 7.70622251775044e-09 eV/Angstrom Maximum stress component: 1.0390936533489077e-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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.47793291e-35 2.61942823e-01 2.50000000e-01] [0.00000000e+00 7.38057177e-01 7.50000000e-01] [5.00000000e-01 7.61942823e-01 2.50000000e-01] [5.00000000e-01 2.38057177e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.99466698e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 9.90437306e-38] [4.84884245e-38 6.57027533e-01 4.58742331e-01] [1.46936794e-38 3.42972467e-01 9.58742331e-01] [7.77295550e-37 6.57027533e-01 4.12576689e-02] [0.00000000e+00 3.42972467e-01 5.41257669e-01] [5.00000000e-01 1.57027533e-01 4.58742331e-01] [5.00000000e-01 8.42972467e-01 9.58742331e-01] [5.00000000e-01 1.57027533e-01 4.12576689e-02] [5.00000000e-01 8.42972467e-01 5.41257669e-01] [0.00000000e+00 9.10208851e-01 3.43204240e-01] [0.00000000e+00 8.97911492e-02 8.43204240e-01] [4.63584867e-37 9.10208851e-01 1.56795760e-01] [5.78287222e-37 8.97911492e-02 6.56795760e-01] [5.00000000e-01 4.10208851e-01 3.43204240e-01] [5.00000000e-01 5.89791149e-01 8.43204240e-01] [5.00000000e-01 4.10208851e-01 1.56795760e-01] [5.00000000e-01 5.89791149e-01 6.56795760e-01] [6.70971707e-01 3.06124139e-01 2.50000000e-01] [3.29028293e-01 6.93875861e-01 7.50000000e-01] [3.29028293e-01 3.06124139e-01 2.50000000e-01] [6.70971707e-01 6.93875861e-01 7.50000000e-01] [1.70971707e-01 8.06124139e-01 2.50000000e-01] [8.29028293e-01 1.93875861e-01 7.50000000e-01] [8.29028293e-01 8.06124139e-01 2.50000000e-01] [1.70971707e-01 1.93875861e-01 7.50000000e-01] [7.60313777e-01 1.85337142e-01 3.40188565e-01] [2.39686223e-01 8.14662858e-01 8.40188565e-01] [2.39686223e-01 1.85337142e-01 1.59811435e-01] [7.60313777e-01 8.14662858e-01 6.59811435e-01] [2.60313777e-01 6.85337142e-01 3.40188565e-01] [7.39686223e-01 3.14662858e-01 8.40188565e-01] [7.39686223e-01 6.85337142e-01 1.59811435e-01] [2.60313777e-01 3.14662858e-01 6.59811435e-01] [2.39686223e-01 8.14662858e-01 6.59811435e-01] [7.60313777e-01 1.85337142e-01 1.59811435e-01] [7.60313777e-01 8.14662858e-01 8.40188565e-01] [2.39686223e-01 1.85337142e-01 3.40188565e-01] [7.39686223e-01 3.14662858e-01 6.59811435e-01] [2.60313777e-01 6.85337142e-01 1.59811435e-01] [2.60313777e-01 3.14662858e-01 8.40188565e-01] [7.39686223e-01 6.85337142e-01 3.40188565e-01] [8.23021104e-01 1.16328027e-01 5.01724844e-01] [1.76978896e-01 8.83671973e-01 1.72484377e-03] [1.76978896e-01 1.16328027e-01 9.98275156e-01] [8.23021104e-01 8.83671973e-01 4.98275156e-01] [3.23021104e-01 6.16328027e-01 5.01724844e-01] [6.76978896e-01 3.83671973e-01 1.72484377e-03] [6.76978896e-01 6.16328027e-01 9.98275156e-01] [3.23021104e-01 3.83671973e-01 4.98275156e-01] [1.76978896e-01 8.83671973e-01 4.98275156e-01] [8.23021104e-01 1.16328027e-01 9.98275156e-01] [8.23021104e-01 8.83671973e-01 1.72484377e-03] [1.76978896e-01 1.16328027e-01 5.01724844e-01] [6.76978896e-01 3.83671973e-01 4.98275156e-01] [3.23021104e-01 6.16328027e-01 9.98275156e-01] [3.23021104e-01 3.83671973e-01 1.72484377e-03] [6.76978896e-01 6.16328027e-01 5.01724844e-01] [9.93294879e-37 8.59215912e-01 2.50000000e-01] [0.00000000e+00 1.40784088e-01 7.50000000e-01] [5.00000000e-01 3.59215912e-01 2.50000000e-01] [5.00000000e-01 6.40784088e-01 7.50000000e-01] [0.00000000e+00 9.20407376e-01 4.57838168e-01] [6.86287022e-37 7.95926238e-02 9.57838168e-01] [0.00000000e+00 9.20407376e-01 4.21618323e-02] [5.55421081e-37 7.95926238e-02 5.42161832e-01] [5.00000000e-01 4.20407376e-01 4.57838168e-01] [5.00000000e-01 5.79592624e-01 9.57838168e-01] [5.00000000e-01 4.20407376e-01 4.21618323e-02] [5.00000000e-01 5.79592624e-01 5.42161832e-01] [7.96480841e-01 2.35844102e-01 2.50000000e-01] [2.03519159e-01 7.64155898e-01 7.50000000e-01] [2.03519159e-01 2.35844102e-01 2.50000000e-01] [7.96480841e-01 7.64155898e-01 7.50000000e-01] [2.96480841e-01 7.35844102e-01 2.50000000e-01] [7.03519159e-01 2.64155898e-01 7.50000000e-01] [7.03519159e-01 7.35844102e-01 2.50000000e-01] [2.96480841e-01 2.64155898e-01 7.50000000e-01] [7.07019406e-01 1.75754762e-01 4.49506098e-01] [2.92980594e-01 8.24245238e-01 9.49506098e-01] [2.92980594e-01 1.75754762e-01 5.04939019e-02] [7.07019406e-01 8.24245238e-01 5.50493902e-01] [2.07019406e-01 6.75754762e-01 4.49506098e-01] [7.92980594e-01 3.24245238e-01 9.49506098e-01] [7.92980594e-01 6.75754762e-01 5.04939019e-02] [2.07019406e-01 3.24245238e-01 5.50493902e-01] [2.92980594e-01 8.24245238e-01 5.50493902e-01] [7.07019406e-01 1.75754762e-01 5.04939019e-02] [7.07019406e-01 8.24245238e-01 9.49506098e-01] [2.92980594e-01 1.75754762e-01 4.49506098e-01] [7.92980594e-01 3.24245238e-01 5.50493902e-01] [2.07019406e-01 6.75754762e-01 5.04939019e-02] [2.07019406e-01 3.24245238e-01 9.49506098e-01] [7.92980594e-01 6.75754762e-01 4.49506098e-01]] cellpar = Cell([[7.522255433589773, -2.072925529820229e-37, 0.0], [1.1075261509170044e-36, 18.787299290528928, 0.0], [0.0, 0.0, 14.071528568792479]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.41751654e-31 -7.70622252e-09 0.00000000e+00] [ 4.54287912e-46 7.70622252e-09 1.08403113e-32] [-4.54287912e-46 -7.70622252e-09 0.00000000e+00] [ 4.54287912e-46 7.70622252e-09 -1.62604669e-32] [ 8.90101985e-30 2.22308489e-29 -8.32535907e-30] [ 4.36842041e-67 7.41028296e-30 6.93779923e-30] [-2.22525496e-30 -3.70514148e-30 -3.46889961e-30] [ 7.41751654e-30 2.22308489e-29 8.32535907e-30] [-8.90101985e-30 1.11154244e-29 -5.55023938e-30] [ 5.93401323e-30 -1.63524991e-67 -1.38755985e-30] [ 1.48350331e-30 -1.11154244e-29 8.32535907e-30] [-4.45050992e-30 -7.41028296e-30 1.45693784e-29] [-1.85437913e-31 -2.72954225e-09 2.50620983e-09] [ 1.85437913e-31 2.72954225e-09 2.50620983e-09] [-1.60908674e-46 -2.72954225e-09 -2.50620983e-09] [ 1.60908674e-46 2.72954225e-09 -2.50620983e-09] [-1.60908674e-46 -2.72954225e-09 2.50620983e-09] [ 1.60908674e-46 2.72954225e-09 2.50620983e-09] [-1.60908674e-46 -2.72954225e-09 -2.50620983e-09] [ 1.60908674e-46 2.72954225e-09 -2.50620983e-09] [ 1.79042627e-46 3.03715395e-09 -2.83874486e-09] [-1.79042627e-46 -3.03715395e-09 -2.83874486e-09] [ 1.79042627e-46 3.03715395e-09 2.83874486e-09] [-1.79042627e-46 -3.03715395e-09 2.83874486e-09] [ 1.79042627e-46 3.03715395e-09 -2.83874486e-09] [-1.79042627e-46 -3.03715395e-09 -2.83874486e-09] [ 1.79042627e-46 3.03715395e-09 2.83874486e-09] [-1.79042627e-46 -3.03715395e-09 2.83874486e-09] [-6.40858075e-10 -7.76840185e-10 8.67224903e-32] [ 6.40858075e-10 7.76840185e-10 -8.67224903e-32] [ 6.40858075e-10 -7.76840185e-10 4.33612452e-32] [-6.40858075e-10 7.76840185e-10 -4.33612452e-32] [-6.40858075e-10 -7.76840185e-10 8.67224903e-32] [ 6.40858075e-10 7.76840185e-10 -8.67224903e-32] [ 6.40858075e-10 -7.76840185e-10 4.33612452e-32] [-6.40858075e-10 7.76840185e-10 -4.33612452e-32] [ 2.42583422e-09 1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 -1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 -1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 -1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 -1.57584692e-09 1.36770728e-09] [-2.42583422e-09 -1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 -1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 -1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 1.57584692e-09 1.36770728e-09] [ 2.42583422e-09 -1.57584692e-09 -1.36770728e-09] [-2.42583422e-09 1.57584692e-09 -1.36770728e-09] [-3.02493254e-09 -3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 -3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 -3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 -3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 3.20228129e-10 -9.40513292e-12] [ 3.02493254e-09 3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 -3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 -3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 -3.20228129e-10 -9.40513292e-12] [-3.02493254e-09 3.20228129e-10 9.40513292e-12] [ 3.02493254e-09 -3.20228129e-10 9.40513292e-12] [-7.41751654e-31 -2.20768708e-09 0.00000000e+00] [ 1.43714383e-30 2.20768708e-09 -6.93779923e-31] [-7.41751654e-31 -2.20768708e-09 0.00000000e+00] [ 1.48350331e-30 2.20768708e-09 -1.73444981e-30] [-1.83774875e-46 -3.11742850e-09 -1.40946961e-09] [ 1.83774875e-46 3.11742850e-09 -1.40946961e-09] [-1.83774875e-46 -3.11742850e-09 1.40946961e-09] [ 1.83774875e-46 3.11742850e-09 1.40946961e-09] [-1.83774875e-46 -3.11742850e-09 -1.40946961e-09] [ 1.83774875e-46 3.11742850e-09 -1.40946961e-09] [-1.83774875e-46 -3.11742850e-09 1.40946961e-09] [ 1.83774875e-46 3.11742850e-09 1.40946961e-09] [-2.27423445e-10 2.49500517e-09 3.46889961e-31] [ 2.27423445e-10 -2.49500517e-09 0.00000000e+00] [ 2.27423445e-10 2.49500517e-09 1.73444981e-31] [-2.27423445e-10 -2.49500517e-09 -3.46889961e-31] [-2.27423445e-10 2.49500517e-09 3.90251207e-31] [ 2.27423445e-10 -2.49500517e-09 0.00000000e+00] [ 2.27423445e-10 2.49500517e-09 4.33612452e-31] [-2.27423445e-10 -2.49500517e-09 -3.46889961e-31] [-1.19041993e-09 1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 -1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 1.01775312e-09 4.15025349e-09] [-1.19041993e-09 -1.01775312e-09 4.15025349e-09] [-1.19041993e-09 1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 -1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 1.01775312e-09 4.15025349e-09] [-1.19041993e-09 -1.01775312e-09 4.15025349e-09] [ 1.19041993e-09 -1.01775312e-09 4.15025349e-09] [-1.19041993e-09 1.01775312e-09 4.15025349e-09] [-1.19041993e-09 -1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 -1.01775312e-09 4.15025349e-09] [-1.19041993e-09 1.01775312e-09 4.15025349e-09] [-1.19041993e-09 -1.01775312e-09 -4.15025349e-09] [ 1.19041993e-09 1.01775312e-09 -4.15025349e-09]] stress = [-1.03909365e-10 -2.03481587e-11 -6.19308283e-12 0.00000000e+00 0.00000000e+00 4.36091913e-35] energy per atom = -8.94865932598585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0