element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:29:17 -55.968498 22.8200 BFGS: 1 14:29:17 -57.951932 16.7920 BFGS: 2 14:29:17 -59.318584 10.5154 BFGS: 3 14:29:17 -60.053237 4.1860 BFGS: 4 14:29:17 -60.278383 3.2650 BFGS: 5 14:29:17 -60.595989 3.0878 BFGS: 6 14:29:17 -60.896077 2.9146 BFGS: 7 14:29:17 -61.179044 2.7454 BFGS: 8 14:29:17 -61.445277 2.5799 BFGS: 9 14:29:17 -61.695159 2.4183 BFGS: 10 14:29:17 -61.929063 2.2604 BFGS: 11 14:29:17 -62.147356 2.1061 BFGS: 12 14:29:17 -62.350400 1.9554 BFGS: 13 14:29:17 -62.538548 1.8082 BFGS: 14 14:29:17 -62.712147 1.6644 BFGS: 15 14:29:17 -62.871537 1.5240 BFGS: 16 14:29:17 -63.017054 1.3869 BFGS: 17 14:29:17 -63.149024 1.2531 BFGS: 18 14:29:17 -63.267770 1.1224 BFGS: 19 14:29:17 -63.373608 0.9949 BFGS: 20 14:29:17 -63.466847 0.8704 BFGS: 21 14:29:17 -63.547791 0.7490 BFGS: 22 14:29:17 -63.616739 0.6305 BFGS: 23 14:29:17 -63.673982 0.5149 BFGS: 24 14:29:17 -63.719808 0.4021 BFGS: 25 14:29:17 -63.754499 0.2921 BFGS: 26 14:29:17 -63.778329 0.1849 BFGS: 27 14:29:17 -63.791571 0.0804 BFGS: 28 14:29:17 -63.794719 0.0018 BFGS: 29 14:29:17 -63.794720 0.0001 BFGS: 30 14:29:17 -63.794720 0.0000 BFGS: 31 14:29:17 -63.794720 0.0000 BFGS: 32 14:29:17 -63.794720 0.0000 BFGS: 33 14:29:17 -63.794720 0.0000 BFGS: 34 14:29:17 -63.794720 0.0000 BFGS: 35 14:29:17 -63.794720 0.0000 BFGS: 36 14:29:17 -63.794720 0.0000 Minimization converged after 36 steps. Maximum force component: 1.8967221134329113e-09 eV/Angstrom Maximum stress component: 9.177936251371283e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 9.98532162e-35 2.50000000e-01] [2.64091932e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.69164265e-01] [6.66666667e-01 3.33333333e-01 3.69164265e-01] [6.66666667e-01 3.33333333e-01 1.30835735e-01] [3.33333333e-01 6.66666667e-01 6.30835735e-01] [3.33333333e-01 6.66666667e-01 1.30835735e-01] [6.66666667e-01 3.33333333e-01 6.30835735e-01] [6.66666667e-01 3.33333333e-01 8.69164265e-01] [3.33333333e-01 6.66666667e-01 3.69164265e-01]] cellpar = Cell([[2.7500311731521587, 8.058102290191837e-18, -1.1437379936959535e-37], [-1.3750155865760794, 2.3815968571488906, 6.119576315937487e-38], [1.2387813017061876e-35, -5.9870470952922165e-36, 34.425999907886194]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.51956683e-31 -1.56562388e-31 3.48685469e-63] [ 7.23130694e-31 -3.13124775e-31 -1.89672211e-09] [-1.12989171e-32 1.95702985e-32 -1.89672211e-09] [-1.80782673e-31 -3.30389851e-46 1.89672211e-09] [ 1.80782673e-31 3.13124775e-31 1.89672211e-09] [ 7.23130694e-31 -3.13124775e-31 -1.89672211e-09] [-1.80782673e-31 -3.13124775e-31 -1.89672211e-09] [ 7.23130694e-31 3.13124775e-31 1.89672211e-09] [ 5.59296396e-31 -3.42480223e-31 1.89672211e-09]] stress = [ 9.17793625e-14 9.17793625e-14 1.06367470e-20 1.56011979e-50 -3.31505617e-50 6.50939780e-30] energy per atom = -5.316226690823465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0