element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 15:15:23 -14.819135 1.2729 BFGS: 1 15:15:24 -14.855689 0.7215 BFGS: 2 15:15:25 -14.871372 0.0950 BFGS: 3 15:15:25 -14.871715 0.0931 BFGS: 4 15:15:26 -14.871882 0.0933 BFGS: 5 15:15:27 -14.874164 0.1801 BFGS: 6 15:15:27 -14.877309 0.3122 BFGS: 7 15:15:28 -14.880628 0.4006 BFGS: 8 15:15:29 -14.884054 0.4639 BFGS: 9 15:15:29 -14.887434 0.5034 BFGS: 10 15:15:30 -14.890663 0.5072 BFGS: 11 15:15:30 -14.894116 0.4263 BFGS: 12 15:15:31 -14.897972 0.2063 BFGS: 13 15:15:32 -14.899400 0.0109 BFGS: 14 15:15:32 -14.899406 0.0002 BFGS: 15 15:15:33 -14.899406 0.0000 BFGS: 16 15:15:33 -14.899406 0.0000 BFGS: 17 15:15:34 -14.899406 0.0000 Minimization converged after 17 steps. Maximum force component: 3.1797086743870406e-30 eV/Angstrom Maximum stress component: 7.604387351224615e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 3.13465160e-38] [6.66666663e-01 3.33333337e-01 1.36363479e-36]] cellpar = Cell([[2.418455765782584, -2.1134194103197674e-17, -2.1451154938884332e-35], [-1.209227882891292, 2.094444131096666, -6.69006782877922e-35], [-4.0231578321863925e-35, -4.967518227230561e-35, 3.3184963393279534]]) forces = [[ 3.17970867e-30 -2.20296679e-30 5.34451287e-65] [-1.27188347e-30 1.10148340e-30 -2.66299645e-35]] stress = [ 7.60438735e-13 7.60438735e-13 -4.16097269e-13 2.07822051e-35 3.99953723e-36 -5.26815387e-29] energy per atom = -7.449702847857149 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 15:15:49 -14.852117 1.2166 BFGS: 1 15:15:50 -14.885321 0.6851 BFGS: 2 15:15:51 -14.899201 0.0815 BFGS: 3 15:15:51 -14.899384 0.0063 BFGS: 4 15:15:52 -14.899386 0.0062 BFGS: 5 15:15:53 -14.899387 0.0060 BFGS: 6 15:15:53 -14.899390 0.0074 BFGS: 7 15:15:54 -14.899396 0.0110 BFGS: 8 15:15:55 -14.899402 0.0100 BFGS: 9 15:15:56 -14.899405 0.0045 BFGS: 10 15:15:56 -14.899406 0.0007 BFGS: 11 15:15:57 -14.899406 0.0000 BFGS: 12 15:15:58 -14.899406 0.0000 BFGS: 13 15:15:59 -14.899406 0.0000 BFGS: 14 15:15:59 -14.899406 0.0000 Minimization converged after 14 steps. Maximum force component: 3.855191884356252e-30 eV/Angstrom Maximum stress component: 5.19572786011763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.85705038e-38] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.4184557659345, -6.0357959804508145e-18, -4.1796660994685855e-40], [-1.20922788296725, 2.094444131228229, -1.0328311503537898e-38], [3.894409021294987e-38, -4.1644228092205736e-38, 3.3184963379851737]]) forces = [[ 3.49767954e-30 -3.85519188e-30 1.87912577e-68] [-2.22579607e-30 1.65222509e-30 -7.92778948e-69]] stress = [ 5.19572786e-10 5.19572786e-10 -9.10129028e-11 1.97543288e-47 1.99976862e-36 -1.15812536e-25] energy per atom = -7.449702847857202 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0