element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:38 -164.331624 2.2286 BFGS: 1 15:45:38 -164.556505 2.1625 BFGS: 2 15:45:38 -164.869378 2.0829 BFGS: 3 15:45:38 -165.164238 2.0360 BFGS: 4 15:45:38 -165.449718 2.0006 BFGS: 5 15:45:38 -165.728448 1.9591 BFGS: 6 15:45:38 -166.001174 1.9135 BFGS: 7 15:45:39 -166.267967 1.8653 BFGS: 8 15:45:39 -166.528652 1.8153 BFGS: 9 15:45:39 -166.782992 1.7641 BFGS: 10 15:45:40 -167.030761 1.7123 BFGS: 11 15:45:40 -167.271774 1.6602 BFGS: 12 15:45:40 -167.505890 1.6079 BFGS: 13 15:45:40 -167.733014 1.5557 BFGS: 14 15:45:40 -167.953091 1.5037 BFGS: 15 15:45:40 -168.166093 1.4520 BFGS: 16 15:45:40 -168.372021 1.4007 BFGS: 17 15:45:40 -168.570890 1.3498 BFGS: 18 15:45:40 -168.762732 1.2994 BFGS: 19 15:45:40 -168.947591 1.2495 BFGS: 20 15:45:41 -169.125515 1.2000 BFGS: 21 15:45:41 -169.296561 1.1511 BFGS: 22 15:45:41 -169.460789 1.1027 BFGS: 23 15:45:41 -169.618262 1.0548 BFGS: 24 15:45:42 -169.769045 1.0074 BFGS: 25 15:45:42 -169.913205 0.9606 BFGS: 26 15:45:42 -170.050810 0.9143 BFGS: 27 15:45:42 -170.181927 0.8685 BFGS: 28 15:45:42 -170.306626 0.8232 BFGS: 29 15:45:42 -170.424974 0.7785 BFGS: 30 15:45:43 -170.537040 0.7343 BFGS: 31 15:45:43 -170.642892 0.6906 BFGS: 32 15:45:43 -170.742598 0.6474 BFGS: 33 15:45:43 -170.836225 0.6068 BFGS: 34 15:45:43 -170.923841 0.5680 BFGS: 35 15:45:43 -171.005512 0.5296 BFGS: 36 15:45:43 -171.081305 0.4916 BFGS: 37 15:45:44 -171.151285 0.4540 BFGS: 38 15:45:44 -171.215518 0.4168 BFGS: 39 15:45:44 -171.274070 0.3799 BFGS: 40 15:45:44 -171.327004 0.3435 BFGS: 41 15:45:44 -171.374386 0.3074 BFGS: 42 15:45:44 -171.416281 0.2717 BFGS: 43 15:45:44 -171.452752 0.2364 BFGS: 44 15:45:44 -171.483863 0.2014 BFGS: 45 15:45:45 -171.509680 0.1668 BFGS: 46 15:45:45 -171.530269 0.1326 BFGS: 47 15:45:45 -171.545695 0.0988 BFGS: 48 15:45:45 -171.556030 0.0654 BFGS: 49 15:45:45 -171.561352 0.0323 BFGS: 50 15:45:45 -171.562191 0.0298 BFGS: 51 15:45:45 -171.562212 0.0300 BFGS: 52 15:45:45 -171.562668 0.0308 BFGS: 53 15:45:45 -171.562889 0.0265 BFGS: 54 15:45:45 -171.563069 0.0284 BFGS: 55 15:45:46 -171.563196 0.0263 BFGS: 56 15:45:46 -171.563416 0.0174 BFGS: 57 15:45:46 -171.563681 0.0192 BFGS: 58 15:45:46 -171.563895 0.0243 BFGS: 59 15:45:46 -171.563984 0.0211 BFGS: 60 15:45:46 -171.564018 0.0147 BFGS: 61 15:45:46 -171.564041 0.0073 BFGS: 62 15:45:46 -171.564053 0.0017 BFGS: 63 15:45:46 -171.564056 0.0009 BFGS: 64 15:45:46 -171.564057 0.0004 BFGS: 65 15:45:46 -171.564057 0.0002 BFGS: 66 15:45:47 -171.564057 0.0001 BFGS: 67 15:45:47 -171.564057 0.0000 BFGS: 68 15:45:47 -171.564057 0.0000 BFGS: 69 15:45:47 -171.564057 0.0000 BFGS: 70 15:45:47 -171.564057 0.0000 BFGS: 71 15:45:48 -171.564057 0.0000 BFGS: 72 15:45:48 -171.564057 0.0000 BFGS: 73 15:45:48 -171.564057 0.0000 Minimization converged after 73 steps. Maximum force component: 7.95032499093888e-09 eV/Angstrom Maximum stress component: 1.1052196463594958e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.7304757295779103, -4.28574124103425e-17, -2.720979797771944e-15], [-1.3652378647889547, 2.364661346231319, 2.7217027483164824e-15], [-3.3948064940896153e-14, 1.9471384812658508e-14, 33.44136146217014]]) forces = [[ 8.07078807e-24 -4.62911289e-24 -7.95032499e-09] [-8.07078842e-24 4.62911276e-24 7.95032499e-09] [ 8.07078831e-24 -4.62911299e-24 -7.95032499e-09] [-8.07078855e-24 4.62911289e-24 7.95032499e-09] [ 8.07078819e-24 -4.62911289e-24 -7.95032499e-09] [-8.07078858e-24 4.62911294e-24 7.95032499e-09] [ 5.68347583e-24 -3.25983661e-24 -5.59864481e-09] [-5.68347556e-24 3.25983666e-24 5.59864481e-09] [ 5.68347583e-24 -3.25983661e-24 -5.59864481e-09] [-5.68347571e-24 3.25983661e-24 5.59864481e-09] [ 5.68347583e-24 -3.25983661e-24 -5.59864481e-09] [-5.68347556e-24 3.25983666e-24 5.59864481e-09] [-7.98190310e-24 4.57813150e-24 7.86276659e-09] [ 7.98190298e-24 -4.57813161e-24 -7.86276659e-09] [-7.98190256e-24 4.57813150e-24 7.86276659e-09] [ 7.98190310e-24 -4.57813171e-24 -7.86276659e-09] [-7.98190298e-24 4.57813161e-24 7.86276659e-09] [ 7.98190265e-24 -4.57813124e-24 -7.86276659e-09] [-2.36819108e-24 1.35830893e-24 2.33284436e-09] [ 2.36819135e-24 -1.35830898e-24 -2.33284436e-09] [-2.36819120e-24 1.35830914e-24 2.33284436e-09] [ 2.36819109e-24 -1.35830893e-24 -2.33284436e-09] [-2.36819126e-24 1.35830903e-24 2.33284436e-09] [ 2.36819156e-24 -1.35830934e-24 -2.33284436e-09] [-8.46956815e-25 4.85783877e-25 8.34315654e-10] [ 8.46956845e-25 -4.85784084e-25 -8.34315654e-10] [-8.46956897e-25 4.85783942e-25 8.34315654e-10] [ 8.46956830e-25 -4.85783903e-25 -8.34315654e-10] [-8.46956904e-25 4.85783980e-25 8.34315654e-10] [ 8.46956994e-25 -4.85784032e-25 -8.34315654e-10]] stress = [-2.34037365e-11 -2.34037365e-11 -1.10521965e-10 7.72486928e-26 -1.33895946e-25 -9.63468385e-26] energy per atom = -5.718801885242268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0