element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:04:49 -48.585330 0.086255 BFGS: 1 16:04:49 -48.585524 0.086234 BFGS: 2 16:04:49 -48.586806 0.085931 BFGS: 3 16:04:49 -48.587088 0.085784 BFGS: 4 16:04:49 -48.589272 0.151679 BFGS: 5 16:04:49 -48.591836 0.200599 BFGS: 6 16:04:49 -48.594624 0.238321 BFGS: 7 16:04:49 -48.597595 0.271307 BFGS: 8 16:04:49 -48.600693 0.301913 BFGS: 9 16:04:49 -48.603882 0.331021 BFGS: 10 16:04:49 -48.607140 0.358821 BFGS: 11 16:04:49 -48.610456 0.385361 BFGS: 12 16:04:49 -48.613819 0.410661 BFGS: 13 16:04:49 -48.617227 0.434618 BFGS: 14 16:04:49 -48.620684 0.457058 BFGS: 15 16:04:49 -48.624192 0.477814 BFGS: 16 16:04:50 -48.627747 0.496453 BFGS: 17 16:04:50 -48.631340 0.512218 BFGS: 18 16:04:50 -48.634967 0.524003 BFGS: 19 16:04:50 -48.638617 0.530586 BFGS: 20 16:04:50 -48.642270 0.530720 BFGS: 21 16:04:50 -48.645897 0.523192 BFGS: 22 16:04:50 -48.649463 0.506959 BFGS: 23 16:04:50 -48.652923 0.481407 BFGS: 24 16:04:50 -48.656235 0.446340 BFGS: 25 16:04:50 -48.659369 0.402237 BFGS: 26 16:04:50 -48.662323 0.349985 BFGS: 27 16:04:50 -48.665175 0.288371 BFGS: 28 16:04:50 -48.644104 0.447042 BFGS: 29 16:04:50 -48.672338 0.243447 BFGS: 30 16:04:50 -48.675448 0.193653 BFGS: 31 16:04:50 -48.678242 0.141333 BFGS: 32 16:04:50 -48.681831 0.049048 BFGS: 33 16:04:50 -48.682233 0.012759 BFGS: 34 16:04:50 -48.682245 0.014761 BFGS: 35 16:04:50 -48.682252 0.016616 BFGS: 36 16:04:50 -48.682256 0.018294 BFGS: 37 16:04:50 -48.682259 0.019513 BFGS: 38 16:04:50 -48.682261 0.020985 BFGS: 39 16:04:50 -48.682262 0.021319 BFGS: 40 16:04:51 -48.682266 0.023254 BFGS: 41 16:04:51 -48.682271 0.024695 BFGS: 42 16:04:51 -48.682291 0.029508 BFGS: 43 16:04:51 -48.682339 0.043141 BFGS: 44 16:04:51 -48.682471 0.072138 BFGS: 45 16:04:51 -48.682700 0.111973 BFGS: 46 16:04:51 -48.683210 0.135300 BFGS: 47 16:04:51 -48.684184 0.159942 BFGS: 48 16:04:51 -48.685555 0.160661 BFGS: 49 16:04:51 -48.688295 0.057893 BFGS: 50 16:04:51 -48.688618 0.004076 BFGS: 51 16:04:51 -48.688626 0.000280 BFGS: 52 16:04:51 -48.688626 0.000005 BFGS: 53 16:04:51 -48.688626 0.000000 BFGS: 54 16:04:51 -48.688626 0.000000 Minimization converged after 54 steps. Maximum force component: 7.402955049111994e-10 eV/Angstrom Maximum stress component: 2.2776181197801144e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33063797e-01] [0.00000000e+00 1.00000000e+00 6.66936203e-01] [6.66666667e-01 3.33333333e-01 6.66397131e-01] [6.66666667e-01 3.33333333e-01 2.69535921e-04] [3.33333333e-01 6.66666667e-01 9.99730464e-01] [3.33333333e-01 6.66666667e-01 3.33602869e-01]] cellpar = Cell([[2.46382043492742, -4.310587940662507e-17, -3.6487091903837183e-16], [-1.23191021746371, 2.13373108701037, -2.5428909292015272e-15], [-2.1028696841704077e-15, -1.6312683960397004e-14, 10.244458631380011]]) forces = [[-1.51959387e-25 -1.17880360e-24 7.40295505e-10] [ 1.51959819e-25 1.17880435e-24 -7.40295505e-10] [-1.51959495e-25 -1.17880341e-24 7.40295505e-10] [ 1.51959765e-25 1.17880435e-24 -7.40295505e-10] [-1.51959387e-25 -1.17880360e-24 7.40295505e-10] [ 1.51959819e-25 1.17880435e-24 -7.40295505e-10]] stress = [ 2.27761812e-11 2.27761812e-11 3.99106624e-12 4.50525006e-26 -1.12048794e-27 2.32076779e-26] energy per atom = -6.820627213622481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0