element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:00:37 -55.946277 22.8759 BFGS: 1 16:00:37 -57.935503 16.8517 BFGS: 2 16:00:37 -59.308242 10.5771 BFGS: 3 16:00:37 -60.049084 4.2478 BFGS: 4 16:00:37 -60.278345 3.2649 BFGS: 5 16:00:37 -60.595941 3.0877 BFGS: 6 16:00:37 -60.896020 2.9145 BFGS: 7 16:00:37 -61.178979 2.7453 BFGS: 8 16:00:37 -61.445206 2.5799 BFGS: 9 16:00:37 -61.695082 2.4183 BFGS: 10 16:00:37 -61.928981 2.2603 BFGS: 11 16:00:37 -62.147272 2.1061 BFGS: 12 16:00:37 -62.350314 1.9554 BFGS: 13 16:00:37 -62.538461 1.8082 BFGS: 14 16:00:37 -62.712059 1.6644 BFGS: 15 16:00:37 -62.871451 1.5240 BFGS: 16 16:00:37 -63.016970 1.3869 BFGS: 17 16:00:37 -63.148943 1.2531 BFGS: 18 16:00:37 -63.267693 1.1224 BFGS: 19 16:00:37 -63.373535 0.9949 BFGS: 20 16:00:37 -63.466780 0.8705 BFGS: 21 16:00:37 -63.547730 0.7490 BFGS: 22 16:00:37 -63.616685 0.6305 BFGS: 23 16:00:37 -63.673936 0.5150 BFGS: 24 16:00:37 -63.719771 0.4022 BFGS: 25 16:00:37 -63.754470 0.2922 BFGS: 26 16:00:37 -63.778311 0.1850 BFGS: 27 16:00:37 -63.791563 0.0805 BFGS: 28 16:00:37 -63.794719 0.0018 BFGS: 29 16:00:37 -63.794720 0.0001 BFGS: 30 16:00:37 -63.794720 0.0001 BFGS: 31 16:00:37 -63.794720 0.0000 BFGS: 32 16:00:37 -63.794720 0.0000 BFGS: 33 16:00:37 -63.794720 0.0000 BFGS: 34 16:00:37 -63.794720 0.0000 BFGS: 35 16:00:37 -63.794720 0.0000 Minimization converged after 35 steps. Maximum force component: 1.9983302914660626e-09 eV/Angstrom Maximum stress component: 5.5625292410387756e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.80343556e-31 5.56236073e-31 4.46368188e-01] [0.00000000e+00 1.03900403e-16 5.53631812e-01] [6.66666667e-01 3.33333333e-01 7.79701522e-01] [6.66666667e-01 3.33333333e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 2.20298478e-01] [1.14897458e-17 2.66960377e-31 2.20298478e-01] [1.00000000e+00 9.80186258e-31 7.79701522e-01] [6.66666667e-01 3.33333333e-01 5.53631812e-01] [6.66666667e-01 3.33333333e-01 1.13034855e-01] [3.33333333e-01 6.66666667e-01 8.86965145e-01] [3.33333333e-01 6.66666667e-01 4.46368188e-01]] cellpar = Cell([[2.7500311730511684, -2.1987404856894176e-17, -2.0852344750654085e-37], [-1.3750155865255842, 2.3815968570614334, 1.8040157165168895e-32], [-7.361961167662168e-37, -2.686844052143603e-30, 36.41689955463966]]) forces = [[ 1.80782673e-31 -1.04374925e-31 -1.99833029e-09] [-8.51185087e-31 3.13124775e-31 1.99833029e-09] [ 6.02608911e-32 1.04374925e-31 -1.99833029e-09] [-6.32739357e-31 2.08749850e-31 1.99833029e-09] [ 4.82087129e-31 1.47437091e-40 -1.99833029e-09] [-8.13522030e-31 1.56562388e-31 1.99833029e-09] [-6.93000248e-31 3.65312238e-31 -1.99833029e-09] [ 5.42348020e-31 -1.04374925e-31 1.99833029e-09] [-5.34815409e-31 3.78359104e-31 -1.99833029e-09] [ 5.12217575e-31 -4.17499701e-31 1.99833029e-09] [-7.83391585e-31 4.17499701e-31 -1.99833029e-09] [ 6.32739357e-31 -4.69687163e-31 1.99833029e-09]] stress = [-5.56252924e-11 -5.56252924e-11 1.67435656e-20 -4.10404235e-42 -1.23672521e-48 -1.91883865e-26] energy per atom = -5.316226690823464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0