element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 -108.539228 11.454245 BFGS: 1 09:37:15 -109.296203 10.332866 BFGS: 2 09:37:15 -109.029610 12.836374 BFGS: 3 09:37:15 -108.867715 15.737908 BFGS: 4 09:37:15 -110.021616 5.763591 BFGS: 5 09:37:15 -108.463589 14.524336 BFGS: 6 09:37:15 -109.759751 8.458984 BFGS: 7 09:37:15 -109.697603 8.394386 BFGS: 8 09:37:15 -110.196310 8.877265 BFGS: 9 09:37:15 -109.784012 7.211802 BFGS: 10 09:37:15 -110.666702 1.564186 BFGS: 11 09:37:15 -110.721886 1.035670 BFGS: 12 09:37:15 -110.787730 1.217064 BFGS: 13 09:37:15 -110.858844 1.448485 BFGS: 14 09:37:15 -110.920568 1.345117 BFGS: 15 09:37:15 -110.970016 1.094330 BFGS: 16 09:37:15 -111.005575 0.776208 BFGS: 17 09:37:15 -111.026685 0.422174 BFGS: 18 09:37:15 -111.033352 0.064376 BFGS: 19 09:37:15 -111.033480 0.054634 BFGS: 20 09:37:15 -111.033857 0.107061 BFGS: 21 09:37:15 -111.034214 0.175886 BFGS: 22 09:37:15 -111.034845 0.211370 BFGS: 23 09:37:15 -111.035289 0.140581 BFGS: 24 09:37:15 -111.035446 0.037335 BFGS: 25 09:37:15 -111.035463 0.005994 BFGS: 26 09:37:15 -111.035464 0.005136 BFGS: 27 09:37:15 -111.035466 0.005069 BFGS: 28 09:37:15 -111.035470 0.005430 BFGS: 29 09:37:15 -111.035475 0.004775 BFGS: 30 09:37:15 -111.035480 0.003326 BFGS: 31 09:37:15 -111.035481 0.001346 BFGS: 32 09:37:15 -111.035481 0.000477 BFGS: 33 09:37:15 -111.035481 0.000416 BFGS: 34 09:37:15 -111.035481 0.000389 BFGS: 35 09:37:15 -111.035481 0.000331 BFGS: 36 09:37:15 -111.035481 0.000551 BFGS: 37 09:37:15 -111.035481 0.000569 BFGS: 38 09:37:15 -111.035481 0.000305 BFGS: 39 09:37:15 -111.035481 0.000063 BFGS: 40 09:37:15 -111.035481 0.000007 BFGS: 41 09:37:15 -111.035481 0.000001 BFGS: 42 09:37:15 -111.035481 0.000000 BFGS: 43 09:37:16 -111.035481 0.000000 BFGS: 44 09:37:16 -111.035481 0.000000 BFGS: 45 09:37:16 -111.035481 0.000000 Minimization converged after 45 steps. Maximum force component: 6.882670893405053e-09 eV/Angstrom Maximum stress component: 7.051999877228749e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.60860174e-02 0.00000000e+00 1.26787314e-01] [9.43913983e-01 3.62185294e-34 8.73212686e-01] [5.56086017e-01 5.00000000e-01 1.26787314e-01] [4.43913983e-01 5.00000000e-01 8.73212686e-01] [5.59731694e-01 5.60803037e-35 3.46513174e-01] [4.40268306e-01 0.00000000e+00 6.53486826e-01] [5.97316941e-02 5.00000000e-01 3.46513174e-01] [9.40268306e-01 5.00000000e-01 6.53486826e-01] [2.14300642e-01 1.30854042e-34 9.41997686e-01] [7.85699358e-01 0.00000000e+00 5.80023140e-02] [7.14300642e-01 5.00000000e-01 9.41997686e-01] [2.85699358e-01 5.00000000e-01 5.80023140e-02] [7.24102131e-01 4.20602277e-35 4.18115318e-01] [2.75897869e-01 0.00000000e+00 5.81884682e-01] [2.24102131e-01 5.00000000e-01 4.18115318e-01] [7.75897869e-01 5.00000000e-01 5.81884682e-01]] cellpar = Cell([[9.370514039936893, -1.474029903541634e-19, 0.020857230863616384], [-4.173721200396218e-20, 2.575676956479505, 2.8571863219098664e-20], [0.5268379493302822, 5.334519277685603e-20, 4.261424262792388]]) forces = [[-1.90276251e-09 -2.96098792e-30 -2.27786838e-09] [ 1.90276251e-09 2.96098792e-30 2.27786838e-09] [-1.90276251e-09 -2.96098792e-30 -2.27786838e-09] [ 1.90276251e-09 2.96098792e-30 2.27786838e-09] [-6.21302913e-09 1.97505094e-28 6.88267089e-09] [ 6.21302913e-09 -1.97505094e-28 -6.88267089e-09] [-6.21302913e-09 1.97505094e-28 6.88267089e-09] [ 6.21302913e-09 -1.97505094e-28 -6.88267089e-09] [ 9.56029259e-10 -2.57374588e-29 -7.37396755e-10] [-9.56029259e-10 2.57374588e-29 7.37396755e-10] [ 9.56029259e-10 -2.57374588e-29 -7.37396755e-10] [-9.56029259e-10 2.57374588e-29 7.37396755e-10] [ 1.48165194e-09 -5.25737660e-30 1.25095782e-09] [-1.48165194e-09 5.25737660e-30 -1.25095782e-09] [ 1.48165194e-09 -5.25737660e-30 1.25095782e-09] [-1.48165194e-09 5.25737660e-30 -1.25095782e-09]] stress = [-5.43241014e-11 -1.72807064e-11 2.20513451e-11 1.14677621e-30 7.05199988e-11 -8.42047352e-31] energy per atom = -6.939717591872932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0