element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 10:25:04 -346.504996 2.267575 BFGS: 1 10:25:05 -347.378878 0.595341 BFGS: 2 10:25:05 -347.481917 0.531069 BFGS: 3 10:25:06 -347.510140 0.511233 BFGS: 4 10:25:06 -347.611074 0.433101 BFGS: 5 10:25:07 -347.680507 0.365857 BFGS: 6 10:25:07 -347.721104 0.308754 BFGS: 7 10:25:08 -347.732230 0.294290 BFGS: 8 10:25:08 -347.739302 0.292869 BFGS: 9 10:25:09 -347.750383 0.291105 BFGS: 10 10:25:09 -347.769951 0.281007 BFGS: 11 10:25:09 -347.789345 0.325131 BFGS: 12 10:25:10 -347.809097 0.338467 BFGS: 13 10:25:11 -347.828633 0.330309 BFGS: 14 10:25:11 -347.847224 0.307021 BFGS: 15 10:25:12 -347.864173 0.272818 BFGS: 16 10:25:12 -347.878897 0.230694 BFGS: 17 10:25:13 -347.890957 0.182778 BFGS: 18 10:25:13 -347.900047 0.130541 BFGS: 19 10:25:14 -347.905980 0.095741 BFGS: 20 10:25:15 -347.908696 0.072844 BFGS: 21 10:25:15 -347.909031 0.065989 BFGS: 22 10:25:16 -347.909362 0.064813 BFGS: 23 10:25:17 -347.910649 0.072560 BFGS: 24 10:25:17 -347.913278 0.100912 BFGS: 25 10:25:18 -347.916675 0.134448 BFGS: 26 10:25:18 -347.920736 0.156090 BFGS: 27 10:25:19 -347.925246 0.168629 BFGS: 28 10:25:19 -347.930020 0.174013 BFGS: 29 10:25:20 -347.934897 0.173616 BFGS: 30 10:25:21 -347.939735 0.168481 BFGS: 31 10:25:21 -347.944409 0.159441 BFGS: 32 10:25:21 -347.948807 0.147175 BFGS: 33 10:25:22 -347.952831 0.132235 BFGS: 34 10:25:22 -347.956399 0.115062 BFGS: 35 10:25:23 -347.959443 0.095991 BFGS: 36 10:25:23 -347.961903 0.075262 BFGS: 37 10:25:24 -347.963729 0.053010 BFGS: 38 10:25:25 -347.964877 0.029214 BFGS: 39 10:25:26 -347.965297 0.003410 BFGS: 40 10:25:26 -347.965299 0.001571 BFGS: 41 10:25:27 -347.965300 0.000415 BFGS: 42 10:25:27 -347.965300 0.000054 BFGS: 43 10:25:28 -347.965300 0.000021 BFGS: 44 10:25:28 -347.965300 0.000004 BFGS: 45 10:25:29 -347.965300 0.000002 BFGS: 46 10:25:30 -347.965300 0.000001 BFGS: 47 10:25:31 -347.965300 0.000000 BFGS: 48 10:25:31 -347.965300 0.000000 BFGS: 49 10:25:32 -347.965300 0.000000 Minimization converged after 49 steps. Maximum force component: 6.161218348975282e-09 eV/Angstrom Maximum stress component: 9.594839275742464e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 5.66885304e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.74716323e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 1.74716323e-01 0.00000000e+00] [8.25283677e-01 8.25283677e-01 4.38788643e-17] [8.41382990e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.08049656e-01 3.33333333e-01] [4.91950344e-01 1.58617010e-01 3.33333333e-01] [5.08049656e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.41382990e-01 6.66666667e-01] [1.58617010e-01 4.91950344e-01 6.66666667e-01] [8.25283677e-01 0.00000000e+00 7.34993003e-33] [1.00000000e+00 8.25283677e-01 4.38788643e-17] [1.74716323e-01 1.74716323e-01 0.00000000e+00] [4.91950344e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.58617010e-01 3.33333333e-01] [8.41382990e-01 5.08049656e-01 3.33333333e-01] [1.58617010e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.91950344e-01 6.66666667e-01] [5.08049656e-01 8.41382990e-01 6.66666667e-01] [5.39855199e-01 4.60144801e-01 2.58199852e-01] [5.39855199e-01 7.97103986e-02 2.58199852e-01] [9.20289601e-01 4.60144801e-01 2.58199852e-01] [4.60144801e-01 5.39855199e-01 7.41800148e-01] [7.97103986e-02 5.39855199e-01 7.41800148e-01] [4.60144801e-01 9.20289601e-01 7.41800148e-01] [2.06521866e-01 7.93478134e-01 5.91533185e-01] [2.06521866e-01 4.13043732e-01 5.91533185e-01] [5.86956268e-01 7.93478134e-01 5.91533185e-01] [1.26811467e-01 8.73188533e-01 7.51334812e-02] [7.46377065e-01 8.73188533e-01 7.51334812e-02] [1.26811467e-01 2.53622935e-01 7.51334812e-02] [8.73188533e-01 1.26811467e-01 9.24866519e-01] [8.73188533e-01 7.46377065e-01 9.24866519e-01] [2.53622935e-01 1.26811467e-01 9.24866519e-01] [7.93478134e-01 2.06521866e-01 4.08466815e-01] [4.13043732e-01 2.06521866e-01 4.08466815e-01] [7.93478134e-01 5.86956268e-01 4.08466815e-01]] cellpar = Cell([[14.499286047778162, 1.5225622045406512e-17, 1.1137231642859323e-18], [-7.249643023889081, 12.556750054113163, 2.0299845984753914e-18], [3.8528708711791895e-19, 1.8016329596387897e-16, 5.2144722105841455]]) forces = [[-6.75417601e-50 -3.15830624e-47 -9.14109615e-31] [-1.11201999e-30 -2.75153589e-31 -1.42101837e-49] [-1.58859999e-31 2.75153589e-31 -1.37116442e-30] [ 3.17719998e-31 -5.50307179e-31 4.57054808e-31] [ 1.11201999e-30 -2.75153589e-31 -1.82821923e-30] [-1.51968960e-49 -7.10618904e-47 -2.05674663e-30] [-6.75417601e-50 -3.15830624e-47 -9.14109615e-31] [-1.11201999e-30 -2.75153589e-31 -1.42101837e-49] [-1.58859999e-31 2.75153589e-31 -1.37116442e-30] [-1.03258999e-30 2.20122871e-30 6.28450360e-31] [ 1.46945499e-30 -4.81518781e-31 4.57054808e-31] [ 3.17719998e-31 -5.50307179e-31 -9.14109615e-31] [-6.35439995e-31 2.75153589e-30 5.18040913e-49] [ 3.41548998e-30 6.87883973e-31 -4.57054808e-31] [ 1.48931249e-31 -9.63037563e-31 3.42791106e-31] [-9.53159993e-31 2.20122871e-30 4.57054808e-31] [ 1.50916999e-30 -4.12730384e-31 4.57054808e-31] [ 3.17719998e-31 -5.50307179e-31 -9.14109615e-31] [-7.78624816e-10 -8.22032176e-28 -6.16361637e-29] [ 3.89312408e-10 -6.74308871e-10 -1.10154652e-28] [ 3.89312408e-10 6.74308871e-10 1.68591432e-28] [-7.78624816e-10 -8.19830947e-28 -5.93508896e-29] [ 3.89312408e-10 -6.74308871e-10 -1.10840234e-28] [ 3.89312408e-10 6.74308871e-10 1.68819959e-28] [-7.78624816e-10 -8.23132790e-28 -6.16361637e-29] [ 3.89312408e-10 -6.74308871e-10 -1.10040388e-28] [ 3.89312408e-10 6.74308871e-10 1.68591432e-28] [ 7.78624816e-10 8.16529104e-28 5.93508896e-29] [-3.89312408e-10 6.74308871e-10 1.09669031e-28] [-3.89312408e-10 -6.74308871e-10 -1.67677322e-28] [ 7.78624816e-10 8.22032176e-28 5.95794170e-29] [-3.89312408e-10 6.74308871e-10 1.09240542e-28] [-3.89312408e-10 -6.74308871e-10 -1.68819959e-28] [ 7.78624816e-10 8.15428490e-28 5.91223622e-29] [-3.89312408e-10 6.74308871e-10 1.09469070e-28] [-3.89312408e-10 -6.74308871e-10 -1.67677322e-28] [-5.33577161e-09 3.08060917e-09 -5.90761340e-09] [ 7.95603014e-25 -6.16121835e-09 -5.90761340e-09] [ 5.33577161e-09 3.08060917e-09 -5.90761340e-09] [ 5.33577161e-09 -3.08060917e-09 5.90761340e-09] [-5.33577161e-09 -3.08060917e-09 5.90761340e-09] [ 1.09162691e-25 6.16121835e-09 5.90761340e-09] [-5.33577161e-09 3.08060917e-09 -5.90761340e-09] [-1.86747784e-25 -6.16121835e-09 -5.90761340e-09] [ 5.33577161e-09 3.08060917e-09 -5.90761340e-09] [ 5.33577161e-09 -3.08060917e-09 5.90761340e-09] [-5.33577161e-09 -3.08060917e-09 5.90761340e-09] [ 1.09162691e-25 6.16121835e-09 5.90761340e-09] [-5.33577161e-09 3.08060917e-09 -5.90761340e-09] [-1.09162691e-25 -6.16121835e-09 -5.90761340e-09] [ 5.33577161e-09 3.08060917e-09 -5.90761340e-09] [ 5.33577161e-09 -3.08060917e-09 5.90761340e-09] [-5.33577161e-09 -3.08060917e-09 5.90761340e-09] [ 9.36343304e-25 6.16121835e-09 5.90761340e-09]] stress = [-9.59483928e-11 -9.59483928e-11 9.59376730e-11 4.03298354e-27 2.55261109e-28 -4.23718119e-26] energy per atom = -6.443801848338747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0