element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:50 -220.062638 3.266231 BFGS: 1 15:52:50 -220.031405 2.442025 BFGS: 2 15:52:51 -220.523149 0.947639 BFGS: 3 15:52:51 -220.567750 0.609341 BFGS: 4 15:52:51 -220.588502 0.355032 BFGS: 5 15:52:51 -220.590801 0.334517 BFGS: 6 15:52:52 -220.604486 0.232889 BFGS: 7 15:52:53 -220.613642 0.292753 BFGS: 8 15:52:53 -220.621962 0.229686 BFGS: 9 15:52:53 -220.627349 0.086737 BFGS: 10 15:52:53 -220.629090 0.070640 BFGS: 11 15:52:54 -220.630158 0.052818 BFGS: 12 15:52:54 -220.630389 0.019470 BFGS: 13 15:52:54 -220.630429 0.008136 BFGS: 14 15:52:54 -220.630433 0.007866 BFGS: 15 15:52:55 -220.630437 0.007232 BFGS: 16 15:52:55 -220.630446 0.005631 BFGS: 17 15:52:55 -220.630459 0.005517 BFGS: 18 15:52:55 -220.630470 0.004145 BFGS: 19 15:52:56 -220.630474 0.001489 BFGS: 20 15:52:56 -220.630474 0.000188 BFGS: 21 15:52:57 -220.630474 0.000016 BFGS: 22 15:52:57 -220.630474 0.000003 BFGS: 23 15:52:57 -220.630474 0.000001 BFGS: 24 15:52:58 -220.630474 0.000000 BFGS: 25 15:52:58 -220.630474 0.000000 BFGS: 26 15:52:58 -220.630474 0.000000 Minimization converged after 26 steps. Maximum force component: 3.6427385552428855e-09 eV/Angstrom Maximum stress component: 9.772767106643682e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.24119485e-01] [0.00000000e+00 1.01731947e-16 4.75880515e-01] [6.66666667e-01 3.33333333e-01 8.57452819e-01] [6.66666667e-01 3.33333333e-01 8.09213848e-01] [3.33333333e-01 6.66666667e-01 1.90786152e-01] [3.33333333e-01 6.66666667e-01 1.42547181e-01] [7.38768470e-18 0.00000000e+00 6.09255505e-01] [0.00000000e+00 1.01731947e-16 3.90744495e-01] [6.66666667e-01 3.33333333e-01 9.42588838e-01] [6.66666667e-01 3.33333333e-01 7.24077828e-01] [3.33333333e-01 6.66666667e-01 2.75922172e-01] [3.33333333e-01 6.66666667e-01 5.74111615e-02] [1.17652012e-17 0.00000000e+00 6.58072396e-01] [0.00000000e+00 1.01731947e-16 3.41927604e-01] [6.66666667e-01 3.33333333e-01 9.91405729e-01] [6.66666667e-01 3.33333333e-01 6.75260937e-01] [3.33333333e-01 6.66666667e-01 3.24739063e-01] [3.33333333e-01 6.66666667e-01 8.59427075e-03] [0.00000000e+00 0.00000000e+00 8.75561970e-01] [0.00000000e+00 0.00000000e+00 1.24438030e-01] [6.66666667e-01 3.33333333e-01 2.08895303e-01] [6.66666667e-01 3.33333333e-01 4.57771363e-01] [3.33333333e-01 6.66666667e-01 5.42228637e-01] [3.33333333e-01 6.66666667e-01 7.91104697e-01] [0.00000000e+00 0.00000000e+00 9.24659652e-01] [0.00000000e+00 0.00000000e+00 7.53403485e-02] [6.66666667e-01 3.33333333e-01 2.57992985e-01] [6.66666667e-01 3.33333333e-01 4.08673682e-01] [3.33333333e-01 6.66666667e-01 5.91326318e-01] [3.33333333e-01 6.66666667e-01 7.42007015e-01]] cellpar = Cell([[2.5143165197005004, 1.5005435553085536e-18, 9.762125902803461e-18], [-1.2571582598502498, 2.1774619792155105, -9.783546348654356e-18], [-1.009466500942752e-16, -6.991683562399928e-17, 30.88520610015145]]) forces = [[ 7.10760497e-27 4.92311597e-27 -2.17474733e-09] [-7.10749478e-27 -4.92330683e-27 2.17474733e-09] [ 7.10782535e-27 4.92311597e-27 -2.17474733e-09] [-7.10752232e-27 -4.92321140e-27 2.17474733e-09] [ 7.10763251e-27 4.92316368e-27 -2.17474733e-09] [-7.10735704e-27 -4.92354540e-27 2.17474733e-09] [ 6.29977031e-27 4.36333313e-27 -1.92738340e-09] [-6.29960502e-27 -4.36295142e-27 1.92738340e-09] [ 6.29966012e-27 4.36323770e-27 -1.92738340e-09] [-6.29999069e-27 -4.36285599e-27 1.92738340e-09] [ 6.29988050e-27 4.36333313e-27 -1.92738340e-09] [-6.29990805e-27 -4.36290370e-27 1.92738340e-09] [-1.19065376e-26 -8.24630252e-27 3.64273856e-09] [ 1.19062621e-26 8.24630252e-27 -3.64273856e-09] [-1.19065651e-26 -8.24639795e-27 3.64273856e-09] [ 1.19060968e-26 8.24611166e-27 -3.64273856e-09] [-1.19063034e-26 -8.24630252e-27 3.64273856e-09] [ 1.19062346e-26 8.24625480e-27 -3.64273856e-09] [ 7.11693319e-28 4.93117953e-28 -2.17830934e-10] [-7.11748415e-28 -4.93499667e-28 2.17830934e-10] [ 7.11748415e-28 4.93117953e-28 -2.17830934e-10] [-7.11858606e-28 -4.93499667e-28 2.17830934e-10] [ 7.11803511e-28 4.93022524e-28 -2.17830934e-10] [-7.11872380e-28 -4.93380381e-28 2.17830934e-10] [-1.18943642e-26 -8.23815726e-27 3.63918261e-09] [ 1.18943091e-26 8.23834812e-27 -3.63918261e-09] [-1.18942816e-26 -8.23844355e-27 3.63918261e-09] [ 1.18941989e-26 8.23863440e-27 -3.63918261e-09] [-1.18941438e-26 -8.23844355e-27 3.63918261e-09] [ 1.18943918e-26 8.23849126e-27 -3.63918261e-09]] stress = [ 9.77276711e-11 9.77276711e-11 1.44602648e-11 2.95621623e-27 -4.41746682e-27 -4.32387290e-26] energy per atom = -7.354349149883252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0