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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 16:59:00 -14.663181 1.548715 BFGS: 1 16:59:00 -14.715697 0.834932 BFGS: 2 16:59:00 -14.738910 0.074618 BFGS: 3 16:59:00 -14.739115 0.015723 BFGS: 4 16:59:00 -14.739119 0.015678 BFGS: 5 16:59:00 -14.739134 0.015451 BFGS: 6 16:59:00 -14.739167 0.024670 BFGS: 7 16:59:00 -14.739247 0.044108 BFGS: 8 16:59:00 -14.739407 0.062720 BFGS: 9 16:59:00 -14.739657 0.065475 BFGS: 10 16:59:00 -14.739884 0.039728 BFGS: 11 16:59:00 -14.739950 0.010759 BFGS: 12 16:59:00 -14.739954 0.002091 BFGS: 13 16:59:00 -14.739954 0.000198 BFGS: 14 16:59:00 -14.739954 0.000116 BFGS: 15 16:59:00 -14.739954 0.000017 BFGS: 16 16:59:00 -14.739954 0.000000 BFGS: 17 16:59:00 -14.739954 0.000000 Minimization converged after 17 steps. Maximum force component: 2.3048292924985718e-30 eV/Angstrom Maximum stress component: 1.6496777206095551e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.42038901e-38] [6.66666663e-01 3.33333337e-01 8.90328753e-36]] cellpar = Cell([[2.5302822151277193, 4.0990444833034964e-18, -1.8076616115598342e-38], [-1.2651411075638597, 2.191288677044565, 2.309702082695459e-37], [1.0909138064224824e-37, 4.630280056077124e-37, 4.240261514681927]]) forces = [[ 1.99604072e-30 -2.30482929e-30 -2.47691135e-67] [-1.99604072e-30 2.30482929e-30 1.90045399e-54]] stress = [-1.64967772e-10 -1.64967772e-10 -5.60152196e-11 3.17099409e-45 -5.65213090e-45 8.03762330e-26] energy per atom = -7.3699770121164585 =============================================== ==== 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 16:59:01 -14.623242 1.649971 BFGS: 1 16:59:01 -14.683264 0.884464 BFGS: 2 16:59:01 -14.710347 0.176601 BFGS: 3 16:59:01 -14.711100 0.172988 BFGS: 4 16:59:01 -14.712045 0.166412 BFGS: 5 16:59:01 -14.714559 0.197404 BFGS: 6 16:59:01 -14.719211 0.299449 BFGS: 7 16:59:01 -14.723864 0.316139 BFGS: 8 16:59:01 -14.728433 0.283313 BFGS: 9 16:59:01 -14.732425 0.223370 BFGS: 10 16:59:01 -14.735478 0.153931 BFGS: 11 16:59:01 -14.737536 0.087802 BFGS: 12 16:59:01 -14.738772 0.033115 BFGS: 13 16:59:01 -14.739441 0.009567 BFGS: 14 16:59:01 -14.739772 0.025303 BFGS: 15 16:59:01 -14.739908 0.024412 BFGS: 16 16:59:01 -14.739947 0.012741 BFGS: 17 16:59:01 -14.739953 0.003605 BFGS: 18 16:59:01 -14.739954 0.000768 BFGS: 19 16:59:01 -14.739954 0.000026 BFGS: 20 16:59:01 -14.739954 0.000021 BFGS: 21 16:59:01 -14.739954 0.000002 BFGS: 22 16:59:01 -14.739954 0.000000 BFGS: 23 16:59:01 -14.739954 0.000000 Minimization converged after 23 steps. Maximum force component: 6.653469062651285e-30 eV/Angstrom Maximum stress component: 8.999462530221535e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 4.07504708e-36] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.5302822152609568, -6.4302115729417e-18, -5.465374960332286e-36], [-1.2651411076304784, 2.191288677159956, -1.1028782252986e-35], [-1.92640621502963e-36, -4.3667851361500814e-35, 4.240261528882165]]) forces = [[ 6.65346906e-30 -2.30482929e-30 1.03111833e-67] [-6.65346906e-30 2.30482929e-30 -1.03111833e-67]] stress = [ 8.99946253e-11 8.99946253e-11 -7.29619506e-12 1.20594233e-45 1.37696749e-46 -2.57675960e-26] energy per atom = -7.369977012116456 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0