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 15:52:52 -220.062638 3.266232 BFGS: 1 15:52:53 -220.030143 2.445792 BFGS: 2 15:52:53 -220.523152 0.948726 BFGS: 3 15:52:53 -220.567464 0.614370 BFGS: 4 15:52:53 -220.588525 0.355075 BFGS: 5 15:52:53 -220.590817 0.334459 BFGS: 6 15:52:53 -220.604513 0.233986 BFGS: 7 15:52:53 -220.613754 0.295424 BFGS: 8 15:52:53 -220.622039 0.231444 BFGS: 9 15:52:53 -220.627371 0.086022 BFGS: 10 15:52:53 -220.629103 0.070707 BFGS: 11 15:52:53 -220.630161 0.053090 BFGS: 12 15:52:53 -220.630390 0.019581 BFGS: 13 15:52:53 -220.630429 0.008129 BFGS: 14 15:52:53 -220.630433 0.007872 BFGS: 15 15:52:53 -220.630437 0.007240 BFGS: 16 15:52:53 -220.630446 0.005643 BFGS: 17 15:52:53 -220.630459 0.005521 BFGS: 18 15:52:53 -220.630470 0.004094 BFGS: 19 15:52:53 -220.630474 0.001475 BFGS: 20 15:52:53 -220.630475 0.000188 BFGS: 21 15:52:54 -220.630475 0.000017 BFGS: 22 15:52:54 -220.630475 0.000003 BFGS: 23 15:52:54 -220.630475 0.000001 BFGS: 24 15:52:54 -220.630475 0.000000 BFGS: 25 15:52:55 -220.630475 0.000000 BFGS: 26 15:52:55 -220.630475 0.000000 Minimization converged after 26 steps. Maximum force component: 3.480927620221528e-09 eV/Angstrom Maximum stress component: 1.014678977202306e-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([[2.514316528980964, 1.5615725164409437e-19, 9.762845256323811e-18], [-1.2571582644904815, 2.177461987252627, -9.784265665728862e-18], [-1.009377367624675e-16, -6.992198143218079e-17, 30.88520607061873]]) forces = [[ 7.14580566e-27 4.95021341e-27 -2.18653540e-09] [-7.14586075e-27 -4.95021341e-27 2.18653540e-09] [ 7.14599849e-27 4.95007026e-27 -2.18653540e-09] [-7.14566792e-27 -4.95030883e-27 2.18653540e-09] [ 7.14583320e-27 4.95016569e-27 -2.18653540e-09] [-7.14577811e-27 -4.95026112e-27 2.18653540e-09] [ 5.57909127e-27 3.86451692e-27 -1.70706775e-09] [-5.57918769e-27 -3.86468392e-27 1.70706775e-09] [ 5.57907749e-27 3.86449306e-27 -1.70706775e-09] [-5.57902240e-27 -3.86468392e-27 1.70706775e-09] [ 5.57904995e-27 3.86463621e-27 -1.70706775e-09] [-5.57904995e-27 -3.86463621e-27 1.70706775e-09] [-1.13761116e-26 -7.88058062e-27 3.48092762e-09] [ 1.13761116e-26 7.88077148e-27 -3.48092762e-09] [-1.13761116e-26 -7.88058062e-27 3.48092762e-09] [ 1.13761116e-26 7.88077148e-27 -3.48092762e-09] [-1.13761116e-26 -7.88058062e-27 3.48092762e-09] [ 1.13761392e-26 7.88077148e-27 -3.48092762e-09] [ 7.59415119e-28 5.25921864e-28 -2.32325779e-10] [-7.59249831e-28 -5.26017292e-28 2.32325779e-10] [ 7.59415119e-28 5.25826435e-28 -2.32325779e-10] [-7.59084544e-28 -5.26112721e-28 2.32325779e-10] [ 7.59346249e-28 5.26088864e-28 -2.32325779e-10] [-7.59167188e-28 -5.26065007e-28 2.32325779e-10] [-1.13249976e-26 -7.84530629e-27 3.46530446e-09] [ 1.13252593e-26 7.84530629e-27 -3.46530446e-09] [-1.13250251e-26 -7.84525858e-27 3.46530446e-09] [ 1.13249976e-26 7.84530629e-27 -3.46530446e-09] [-1.13250458e-26 -7.84525858e-27 3.46530446e-09] [ 1.13250940e-26 7.84525858e-27 -3.46530446e-09]] stress = [ 1.01467898e-10 1.01467898e-10 3.75669098e-12 9.40183972e-28 -8.98892282e-28 4.95548394e-27] energy per atom = -7.354349150873235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0