element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 10:44:20 -306.020051 1.791640 BFGS: 1 10:44:21 -306.162217 1.766193 BFGS: 2 10:44:21 -306.389912 1.714164 BFGS: 3 10:44:22 -306.594965 1.661165 BFGS: 4 10:44:23 -306.789903 1.607631 BFGS: 5 10:44:24 -306.978791 1.554396 BFGS: 6 10:44:25 -307.163026 1.501078 BFGS: 7 10:44:26 -307.343062 1.447687 BFGS: 8 10:44:27 -307.518879 1.394176 BFGS: 9 10:44:28 -307.690243 1.340520 BFGS: 10 10:44:29 -307.856813 1.286685 BFGS: 11 10:44:30 -308.018210 1.232635 BFGS: 12 10:44:31 -308.174062 1.178372 BFGS: 13 10:44:32 -308.324004 1.123823 BFGS: 14 10:44:33 -308.467718 1.069027 BFGS: 15 10:44:34 -308.604909 1.013916 BFGS: 16 10:44:35 -308.735329 0.958531 BFGS: 17 10:44:36 -308.858750 0.902814 BFGS: 18 10:44:37 -308.974987 0.846780 BFGS: 19 10:44:38 -309.083877 0.790409 BFGS: 20 10:44:39 -309.185279 0.733711 BFGS: 21 10:44:40 -309.279068 0.676673 BFGS: 22 10:44:41 -309.365144 0.619297 BFGS: 23 10:44:41 -309.443410 0.561572 BFGS: 24 10:44:42 -309.513785 0.503511 BFGS: 25 10:44:43 -309.576196 0.445121 BFGS: 26 10:44:43 -309.630578 0.386382 BFGS: 27 10:44:44 -309.676871 0.327322 BFGS: 28 10:44:45 -309.715023 0.267917 BFGS: 29 10:44:45 -309.744987 0.208186 BFGS: 30 10:44:46 -309.766724 0.148137 BFGS: 31 10:44:47 -309.780207 0.087758 BFGS: 32 10:44:47 -309.785428 0.027042 BFGS: 33 10:44:48 -309.785526 0.018927 BFGS: 34 10:44:49 -309.785553 0.017492 BFGS: 35 10:44:49 -309.785655 0.013875 BFGS: 36 10:44:50 -309.785690 0.014181 BFGS: 37 10:44:51 -309.785714 0.015185 BFGS: 38 10:44:51 -309.785737 0.015436 BFGS: 39 10:44:52 -309.785784 0.013960 BFGS: 40 10:44:53 -309.785841 0.011996 BFGS: 41 10:44:53 -309.785885 0.011605 BFGS: 42 10:44:54 -309.785905 0.007875 BFGS: 43 10:44:54 -309.785913 0.003761 BFGS: 44 10:44:55 -309.785916 0.001041 BFGS: 45 10:44:56 -309.785918 0.000392 BFGS: 46 10:44:56 -309.785918 0.000150 BFGS: 47 10:44:57 -309.785918 0.000035 BFGS: 48 10:44:58 -309.785918 0.000015 BFGS: 49 10:44:59 -309.785918 0.000000 BFGS: 50 10:44:59 -309.785918 0.000000 BFGS: 51 10:45:00 -309.785918 0.000000 BFGS: 52 10:45:01 -309.785918 0.000000 BFGS: 53 10:45:01 -309.785918 0.000000 BFGS: 54 10:45:02 -309.785918 0.000000 Minimization converged after 54 steps. Maximum force component: 6.306855616459532e-09 eV/Angstrom Maximum stress component: 3.107018226828242e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.06069908e-32 0.00000000e+00 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [0.00000000e+00 0.00000000e+00 6.72619048e-01] [0.00000000e+00 0.00000000e+00 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [1.10054222e-30 1.49367061e-30 7.08333333e-01] [0.00000000e+00 3.73417653e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [0.00000000e+00 0.00000000e+00 7.67857143e-01] [0.00000000e+00 3.73417653e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [1.73166062e-30 2.24050592e-30 8.03571429e-01] [0.00000000e+00 0.00000000e+00 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [1.38350774e-30 1.49367061e-30 9.10714286e-01] [0.00000000e+00 0.00000000e+00 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [0.00000000e+00 0.00000000e+00 9.46428571e-01] [0.00000000e+00 3.26740447e-31 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.4393547108922973, 7.928794140354162e-18, 6.8713052963722846e-18], [-1.2196773554461486, 2.112543148473975, 7.960653670054171e-16], [1.2378049276455118e-16, 1.5929002207465535e-14, 41.82622040338943]]) forces = [[-7.02046275e-27 -9.03596950e-25 -2.37265665e-09] [ 7.02081020e-27 9.03597922e-25 2.37265665e-09] [-7.02035585e-27 -9.03597135e-25 -2.37265665e-09] [ 7.02078347e-27 9.03597876e-25 2.37265665e-09] [-7.02035585e-27 -9.03597135e-25 -2.37265665e-09] [ 7.02046275e-27 9.03598432e-25 2.37265665e-09] [ 1.30811155e-27 1.68226065e-25 4.41730268e-10] [-1.30682868e-27 -1.68228101e-25 -4.41730268e-10] [ 1.30800465e-27 1.68226620e-25 4.41730268e-10] [-1.30725630e-27 -1.68227546e-25 -4.41730268e-10] [ 1.30768393e-27 1.68226990e-25 4.41730268e-10] [-1.30714940e-27 -1.68228101e-25 -4.41730268e-10] [-5.01135027e-28 -6.45868570e-26 -1.69589602e-10] [ 5.01455745e-28 6.45868570e-26 1.69589602e-10] [-5.01455745e-28 -6.45868570e-26 -1.69589602e-10] [ 5.01241933e-28 6.45864867e-26 1.69589602e-10] [-5.00921214e-28 -6.45870422e-26 -1.69589602e-10] [ 5.01295386e-28 6.45868570e-26 1.69589602e-10] [ 7.86977726e-27 1.01263116e-24 2.65895909e-09] [-7.86977726e-27 -1.01263190e-24 -2.65895909e-09] [ 7.86924273e-27 1.01263135e-24 2.65895909e-09] [-7.86913582e-27 -1.01263227e-24 -2.65895909e-09] [ 7.86967035e-27 1.01263135e-24 2.65895909e-09] [-7.86999107e-27 -1.01263079e-24 -2.65895909e-09] [-1.86645049e-26 -2.40188848e-24 -6.30685562e-09] [ 1.86643980e-26 2.40188848e-24 6.30685562e-09] [-1.86650394e-26 -2.40188830e-24 -6.30685562e-09] [ 1.86645049e-26 2.40188848e-24 6.30685562e-09] [-1.86648791e-26 -2.40188839e-24 -6.30685562e-09] [ 1.86651463e-26 2.40188811e-24 6.30685562e-09] [-1.79874014e-27 -2.31351740e-25 -6.07480681e-10] [ 1.79745726e-27 2.31351370e-25 6.07480681e-10] [-1.79820561e-27 -2.31351555e-25 -6.07480681e-10] [ 1.79713654e-27 2.31351184e-25 6.07480681e-10] [-1.79831251e-27 -2.31351370e-25 -6.07480681e-10] [ 1.79702964e-27 2.31351370e-25 6.07480681e-10] [ 7.92248615e-29 1.03303571e-26 2.71227994e-11] [-7.96257598e-29 -1.03297553e-26 -2.71227994e-11] [ 8.00533846e-29 1.03290146e-26 2.71227994e-11] [-7.96257598e-29 -1.03290146e-26 -2.71227994e-11] [ 7.90912288e-29 1.03291998e-26 2.71227994e-11] [-7.97326660e-29 -1.03291998e-26 -2.71227994e-11]] stress = [-2.76642387e-11 -2.76642387e-11 3.10701823e-11 -7.72271076e-27 1.12521051e-26 1.14395724e-26] energy per atom = -7.375855183759995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0