element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:23:49 -32.388824 0.0879 BFGS: 1 15:23:50 -32.389022 0.0878 BFGS: 2 15:23:50 -32.389970 0.0876 BFGS: 3 15:23:50 -32.390257 0.0874 BFGS: 4 15:23:50 -32.392943 0.1851 BFGS: 5 15:23:50 -32.395953 0.2486 BFGS: 6 15:23:50 -32.399013 0.3090 BFGS: 7 15:23:50 -32.402064 0.3678 BFGS: 8 15:23:50 -32.405037 0.4261 BFGS: 9 15:23:50 -32.407876 0.4844 BFGS: 10 15:23:50 -32.410564 0.5427 BFGS: 11 15:23:50 -32.413159 0.6000 BFGS: 12 15:23:50 -32.415750 0.6546 BFGS: 13 15:23:50 -32.418461 0.7025 BFGS: 14 15:23:50 -32.421448 0.7381 BFGS: 15 15:23:50 -32.424795 0.7550 BFGS: 16 15:23:50 -32.428450 0.7473 BFGS: 17 15:23:50 -32.432225 0.7107 BFGS: 18 15:23:50 -32.435981 0.6430 BFGS: 19 15:23:50 -32.440189 0.5380 BFGS: 20 15:23:50 -32.444795 0.3981 BFGS: 21 15:23:50 -32.448800 0.2412 BFGS: 22 15:23:50 -32.451769 0.0743 BFGS: 23 15:23:50 -32.452214 0.0841 BFGS: 24 15:23:50 -32.452474 0.0155 BFGS: 25 15:23:50 -32.452496 0.0279 BFGS: 26 15:23:50 -32.452504 0.0319 BFGS: 27 15:23:50 -32.452525 0.0370 BFGS: 28 15:23:50 -32.452563 0.0382 BFGS: 29 15:23:50 -32.452613 0.0286 BFGS: 30 15:23:50 -32.452659 0.0080 BFGS: 31 15:23:50 -32.452665 0.0000 BFGS: 32 15:23:50 -32.452665 0.0000 BFGS: 33 15:23:50 -32.452665 0.0000 Minimization converged after 33 steps. Maximum force component: 1.7598415327078928e-30 eV/Angstrom Maximum stress component: 1.9840067592794221e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.53586328e-35 2.50000000e-01] [3.04551090e-35 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.433670009356794, -5.2566800205905845e-19, -8.29340506331434e-31], [-1.216835004678397, 2.1076200525312934, -1.6586810414878903e-30], [-2.2427205065020167e-30, -6.47417477787702e-30, 6.212668152261785]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.75984153e-30 -8.31309531e-31 2.18078112e-61] [-1.11989916e-30 5.54206354e-31 -1.63558583e-61]] stress = [-1.98400676e-10 -1.98400676e-10 -1.63107053e-10 6.27558133e-34 -1.08697687e-33 3.91053693e-26] energy per atom = -6.819022419143457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0