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_JeongLee_2020_PdC__MO_068985622065_002 ==== 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 15:45:25 -220.062638 3.2662 BFGS: 1 15:45:25 -220.030143 2.4458 BFGS: 2 15:45:25 -220.523152 0.9487 BFGS: 3 15:45:25 -220.567464 0.6144 BFGS: 4 15:45:25 -220.588525 0.3551 BFGS: 5 15:45:25 -220.590817 0.3345 BFGS: 6 15:45:25 -220.604513 0.2340 BFGS: 7 15:45:25 -220.613754 0.2954 BFGS: 8 15:45:25 -220.622039 0.2314 BFGS: 9 15:45:26 -220.627371 0.0860 BFGS: 10 15:45:26 -220.629103 0.0707 BFGS: 11 15:45:26 -220.630161 0.0531 BFGS: 12 15:45:26 -220.630390 0.0196 BFGS: 13 15:45:26 -220.630429 0.0081 BFGS: 14 15:45:26 -220.630433 0.0079 BFGS: 15 15:45:26 -220.630437 0.0072 BFGS: 16 15:45:26 -220.630446 0.0056 BFGS: 17 15:45:26 -220.630459 0.0055 BFGS: 18 15:45:26 -220.630470 0.0041 BFGS: 19 15:45:26 -220.630474 0.0015 BFGS: 20 15:45:26 -220.630475 0.0002 BFGS: 21 15:45:26 -220.630475 0.0000 BFGS: 22 15:45:26 -220.630475 0.0000 BFGS: 23 15:45:26 -220.630475 0.0000 BFGS: 24 15:45:26 -220.630475 0.0000 BFGS: 25 15:45:26 -220.630475 0.0000 BFGS: 26 15:45:26 -220.630475 0.0000 Minimization converged after 26 steps. Maximum force component: 3.4809982304058947e-09 eV/Angstrom Maximum stress component: 1.0146920659659689e-10 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 8.57452818e-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 1.42547182e-01] [7.38768470e-18 0.00000000e+00 6.09255506e-01] [0.00000000e+00 1.01731947e-16 3.90744494e-01] [6.66666667e-01 3.33333333e-01 9.42588839e-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 5.74111612e-02] [1.17652012e-17 0.00000000e+00 6.58072395e-01] [0.00000000e+00 1.01731947e-16 3.41927605e-01] [6.66666667e-01 3.33333333e-01 9.91405729e-01] [6.66666667e-01 3.33333333e-01 6.75260938e-01] [3.33333333e-01 6.66666667e-01 3.24739062e-01] [3.33333333e-01 6.66666667e-01 8.59427132e-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 7.53403477e-02] [6.66666667e-01 3.33333333e-01 2.57992986e-01] [6.66666667e-01 3.33333333e-01 4.08673681e-01] [3.33333333e-01 6.66666667e-01 5.91326319e-01] [3.33333333e-01 6.66666667e-01 7.42007014e-01]] cellpar = Cell([[2.5143165289809626, 9.731177229501098e-19, 9.762845256324312e-18], [-1.2571582644904808, 2.1774619872526286, -9.784265665728318e-18], [-1.0093773676246155e-16, -6.992198143216964e-17, 30.885206070618732]]) forces = [[ 7.14606955e-27 4.95021491e-27 -2.18655714e-09] [-7.14611087e-27 -4.95016720e-27 2.18655714e-09] [ 7.14609710e-27 4.95016720e-27 -2.18655714e-09] [-7.14617974e-27 -4.95011948e-27 2.18655714e-09] [ 7.14617974e-27 4.95011948e-27 -2.18655714e-09] [-7.14617974e-27 -4.95011948e-27 2.18655714e-09] [ 5.57943832e-27 3.86469056e-27 -1.70708122e-09] [-5.57917661e-27 -3.86442813e-27 1.70708122e-09] [ 5.57947964e-27 3.86461899e-27 -1.70708122e-09] [-5.57924548e-27 -3.86440427e-27 1.70708122e-09] [ 5.57950719e-27 3.86461899e-27 -1.70708122e-09] [-5.57928681e-27 -3.86442813e-27 1.70708122e-09] [-1.13765077e-26 -7.88083591e-27 3.48099823e-09] [ 1.13763975e-26 7.88064505e-27 -3.48099823e-09] [-1.13764664e-26 -7.88085976e-27 3.48099823e-09] [ 1.13763975e-26 7.88064505e-27 -3.48099823e-09] [-1.13764526e-26 -7.88093133e-27 3.48099823e-09] [ 1.13763975e-26 7.88064505e-27 -3.48099823e-09] [ 7.58981692e-28 5.26108270e-28 -2.32302737e-10] [-7.58981692e-28 -5.25917413e-28 2.32302737e-10] [ 7.59064336e-28 5.26155985e-28 -2.32302737e-10] [-7.58954144e-28 -5.25965127e-28 2.32302737e-10] [ 7.58981692e-28 5.26108270e-28 -2.32302737e-10] [-7.59064336e-28 -5.25869699e-28 2.32302737e-10] [-1.13252156e-26 -7.84520567e-27 3.46530217e-09] [ 1.13254309e-26 7.84511024e-27 -3.46530217e-09] [-1.13252793e-26 -7.84506252e-27 3.46530217e-09] [ 1.13252105e-26 7.84520567e-27 -3.46530217e-09] [-1.13251554e-26 -7.84520567e-27 3.46530217e-09] [ 1.13254171e-26 7.84522952e-27 -3.46530217e-09]] stress = [ 1.01469207e-10 1.01469207e-10 3.75761545e-12 9.40363727e-28 -8.99190814e-28 -8.61106686e-28] energy per atom = -7.354349150873231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0