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_LCBOP_LosFasolino_2003_C__SM_469631949122_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 14:43:31 -14.723675 0.2341 BFGS: 1 14:43:31 -14.724972 0.1263 BFGS: 2 14:43:31 -14.725668 0.0811 BFGS: 3 14:43:31 -14.725777 0.0813 BFGS: 4 14:43:31 -14.729124 0.1785 BFGS: 5 14:43:31 -14.732298 0.2825 BFGS: 6 14:43:31 -14.735442 0.3611 BFGS: 7 14:43:31 -14.738428 0.4164 BFGS: 8 14:43:31 -14.741136 0.4382 BFGS: 9 14:43:31 -14.743773 0.3904 BFGS: 10 14:43:31 -14.746533 0.2257 BFGS: 11 14:43:31 -14.748151 0.0170 BFGS: 12 14:43:31 -14.748165 0.0003 BFGS: 13 14:43:31 -14.748165 0.0000 BFGS: 14 14:43:31 -14.748165 0.0000 BFGS: 15 14:43:31 -14.748165 0.0000 BFGS: 16 14:43:31 -14.748165 0.0000 Minimization converged after 16 steps. Maximum force component: 4.8483682827661985e-31 eV/Angstrom Maximum stress component: 7.4706201444525e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.25401370e-37] [6.66666663e-01 3.33333337e-01 4.55378960e-36]] cellpar = Cell([[2.4584147855104326, 5.330761283027209e-18, -2.921100779072997e-38], [-1.2292073927552163, 2.1290496572913074, 4.2689290927249494e-38], [-8.188945112859977e-37, -2.954455810649969e-36, 3.3643808933232204]]) forces = [[ 4.84836828e-31 -2.79920673e-31 -9.45322246e-69] [-1.61612276e-31 2.79920673e-31 5.61265211e-69]] stress = [7.47062014e-12 7.47062014e-12 3.95822602e-12 6.72186128e-36 9.65223575e-49 1.80981123e-28] energy per atom = -7.3740827003686515 =============================================== ==== 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 14:43:32 -14.746809 0.1678 BFGS: 1 14:43:32 -14.747440 0.0898 BFGS: 2 14:43:32 -14.747711 0.0282 BFGS: 3 14:43:32 -14.747722 0.0278 BFGS: 4 14:43:32 -14.748160 0.0039 BFGS: 5 14:43:32 -14.748165 0.0004 BFGS: 6 14:43:32 -14.748165 0.0000 BFGS: 7 14:43:32 -14.748165 0.0000 BFGS: 8 14:43:32 -14.748165 0.0000 BFGS: 9 14:43:32 -14.748165 0.0000 Minimization converged after 9 steps. Maximum force component: 5.151391300740161e-31 eV/Angstrom Maximum stress component: 4.471882591097868e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 9.60027059e-37]] cellpar = Cell([[2.458414785654116, 1.4789489446772113e-18, 1.247831261017258e-37], [-1.229207392827058, 2.1290496574157407, -2.555168568087258e-36], [-7.729327556857585e-37, -3.415810559514728e-36, 3.364380893456014]]) forces = [[ 5.15139130e-31 -1.92445463e-31 2.51470095e-67] [-5.15139130e-31 1.92445463e-31 -8.41759130e-52]] stress = [ 4.47188259e-10 4.47188259e-10 1.03900587e-11 3.78104697e-36 -1.21277138e-36 7.40760100e-26] energy per atom = -7.374082700368635 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0