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 14:55:19 -306.020051 1.791640 BFGS: 1 14:55:19 -306.162217 1.766193 BFGS: 2 14:55:19 -306.389912 1.714164 BFGS: 3 14:55:19 -306.594965 1.661165 BFGS: 4 14:55:19 -306.789903 1.607631 BFGS: 5 14:55:19 -306.978791 1.554396 BFGS: 6 14:55:19 -307.163026 1.501078 BFGS: 7 14:55:19 -307.343062 1.447687 BFGS: 8 14:55:19 -307.518879 1.394176 BFGS: 9 14:55:20 -307.690243 1.340520 BFGS: 10 14:55:20 -307.856813 1.286685 BFGS: 11 14:55:20 -308.018210 1.232635 BFGS: 12 14:55:20 -308.174062 1.178372 BFGS: 13 14:55:20 -308.324004 1.123823 BFGS: 14 14:55:20 -308.467718 1.069027 BFGS: 15 14:55:20 -308.604909 1.013916 BFGS: 16 14:55:20 -308.735329 0.958531 BFGS: 17 14:55:20 -308.858750 0.902814 BFGS: 18 14:55:20 -308.974987 0.846780 BFGS: 19 14:55:21 -309.083877 0.790409 BFGS: 20 14:55:21 -309.185279 0.733711 BFGS: 21 14:55:21 -309.279068 0.676673 BFGS: 22 14:55:21 -309.365144 0.619297 BFGS: 23 14:55:21 -309.443410 0.561572 BFGS: 24 14:55:21 -309.513785 0.503511 BFGS: 25 14:55:21 -309.576196 0.445121 BFGS: 26 14:55:21 -309.630578 0.386382 BFGS: 27 14:55:21 -309.676871 0.327322 BFGS: 28 14:55:22 -309.715023 0.267917 BFGS: 29 14:55:23 -309.744987 0.208186 BFGS: 30 14:55:23 -309.766724 0.148137 BFGS: 31 14:55:24 -309.780207 0.087758 BFGS: 32 14:55:24 -309.785428 0.027042 BFGS: 33 14:55:25 -309.785526 0.018927 BFGS: 34 14:55:25 -309.785553 0.017492 BFGS: 35 14:55:26 -309.785655 0.013875 BFGS: 36 14:55:26 -309.785690 0.014181 BFGS: 37 14:55:27 -309.785714 0.015185 BFGS: 38 14:55:27 -309.785737 0.015436 BFGS: 39 14:55:27 -309.785784 0.013960 BFGS: 40 14:55:27 -309.785841 0.011996 BFGS: 41 14:55:27 -309.785885 0.011605 BFGS: 42 14:55:28 -309.785905 0.007875 BFGS: 43 14:55:28 -309.785913 0.003761 BFGS: 44 14:55:28 -309.785916 0.001041 BFGS: 45 14:55:28 -309.785918 0.000392 BFGS: 46 14:55:28 -309.785918 0.000150 BFGS: 47 14:55:29 -309.785918 0.000035 BFGS: 48 14:55:29 -309.785918 0.000015 BFGS: 49 14:55:30 -309.785918 0.000000 BFGS: 50 14:55:30 -309.785918 0.000000 BFGS: 51 14:55:31 -309.785918 0.000000 BFGS: 52 14:55:31 -309.785918 0.000000 BFGS: 53 14:55:31 -309.785918 0.000000 BFGS: 54 14:55:32 -309.785918 0.000000 Minimization converged after 54 steps. Maximum force component: 6.306682541941853e-09 eV/Angstrom Maximum stress component: 3.106546934621026e-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 = [[3.23443498e-30 6.72151776e-30 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] [2.54268111e-30 5.97468245e-30 6.72619048e-01] [0.00000000e+00 4.10759419e-30 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] [5.38398770e-30 1.12025296e-29 7.08333333e-01] [0.00000000e+00 7.46835307e-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] [1.30374694e-31 1.49367061e-30 7.67857143e-01] [0.00000000e+00 1.49367061e-30 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] [4.31426430e-30 8.96202368e-30 8.03571429e-01] [0.00000000e+00 2.24050592e-30 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] [2.25971559e-30 5.97468245e-30 9.10714286e-01] [0.00000000e+00 1.58702503e-30 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] [2.96712940e-30 5.97468245e-30 9.46428571e-01] [0.00000000e+00 7.93512513e-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([[2.4393547108922977, -2.273459703164085e-18, 6.871305378458184e-18], [-1.2196773554461489, 2.112543148473975, 7.960653765160894e-16], [1.237804942433828e-16, 1.5929002397771103e-14, 41.82622040338942]]) forces = [[-7.01928423e-27 -9.03453001e-25 -2.37227645e-09] [ 7.01949804e-27 9.03453094e-25 2.37227645e-09] [-7.01912387e-27 -9.03453279e-25 -2.37227645e-09] [ 7.01965840e-27 9.03453094e-25 2.37227645e-09] [-7.01920405e-27 -9.03453140e-25 -2.37227645e-09] [ 7.01923078e-27 9.03453094e-25 2.37227645e-09] [ 1.30698490e-27 1.68192435e-25 4.41638554e-10] [-1.30666418e-27 -1.68192805e-25 -4.41638554e-10] [ 1.30675773e-27 1.68192620e-25 4.41638554e-10] [-1.30650382e-27 -1.68192898e-25 -4.41638554e-10] [ 1.30679782e-27 1.68192574e-25 4.41638554e-10] [-1.30641028e-27 -1.68192805e-25 -4.41638554e-10] [-5.01123287e-28 -6.45091245e-26 -1.69386949e-10] [ 5.01604364e-28 6.45085690e-26 1.69386949e-10] [-5.01497458e-28 -6.45089394e-26 -1.69386949e-10] [ 5.01016380e-28 6.45089394e-26 1.69386949e-10] [-5.00856021e-28 -6.45093097e-26 -1.69386949e-10] [ 5.01337099e-28 6.45086616e-26 1.69386949e-10] [ 7.86884613e-27 1.01259490e-24 2.65886117e-09] [-7.86841850e-27 -1.01259499e-24 -2.65886117e-09] [ 7.86873922e-27 1.01259536e-24 2.65886117e-09] [-7.86884613e-27 -1.01259444e-24 -2.65886117e-09] [ 7.86809779e-27 1.01259499e-24 2.65886117e-09] [-7.86847196e-27 -1.01259490e-24 -2.65886117e-09] [-1.86650620e-26 -2.40182223e-24 -6.30668254e-09] [ 1.86646076e-26 2.40182246e-24 6.30668254e-09] [-1.86646344e-26 -2.40182204e-24 -6.30668254e-09] [ 1.86643671e-26 2.40182269e-24 6.30668254e-09] [-1.86650085e-26 -2.40182223e-24 -6.30668254e-09] [ 1.86644206e-26 2.40182260e-24 6.30668254e-09] [-1.79866750e-27 -2.31403468e-25 -6.07618689e-10] [ 1.79893477e-27 2.31404116e-25 6.07618689e-10] [-1.79861405e-27 -2.31403005e-25 -6.07618689e-10] [ 1.79936239e-27 2.31404116e-25 6.07618689e-10] [-1.79946930e-27 -2.31403190e-25 -6.07618689e-10] [ 1.79906840e-27 2.31404162e-25 6.07618689e-10] [ 7.97593451e-29 1.03752017e-26 2.72401870e-11] [-7.95455327e-29 -1.03748314e-26 -2.72401870e-11] [ 7.98662513e-29 1.03752017e-26 2.72401870e-11] [-7.95989858e-29 -1.03748314e-26 -2.72401870e-11] [ 8.02938761e-29 1.03742758e-26 2.72401870e-11] [-7.95455327e-29 -1.03747388e-26 -2.72401870e-11]] stress = [-2.76618227e-11 -2.76618227e-11 3.10654693e-11 -7.72086143e-27 1.12504037e-26 7.97859487e-27] 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