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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 14:51:53 -221.151143 0.518418 BFGS: 1 14:51:53 -221.177432 0.328957 BFGS: 2 14:51:53 -221.185514 0.335566 BFGS: 3 14:51:53 -221.188473 0.317291 BFGS: 4 14:51:53 -221.193238 0.294493 BFGS: 5 14:51:53 -221.204482 0.220526 BFGS: 6 14:51:53 -221.210112 0.206595 BFGS: 7 14:51:53 -221.215234 0.133387 BFGS: 8 14:51:53 -221.222028 0.144594 BFGS: 9 14:51:53 -221.227526 0.122828 BFGS: 10 14:51:53 -221.228746 0.051494 BFGS: 11 14:51:53 -221.228884 0.026055 BFGS: 12 14:51:53 -221.228912 0.024667 BFGS: 13 14:51:53 -221.228985 0.025609 BFGS: 14 14:51:54 -221.229110 0.043769 BFGS: 15 14:51:54 -221.229281 0.047659 BFGS: 16 14:51:54 -221.229391 0.027187 BFGS: 17 14:51:54 -221.229419 0.006226 BFGS: 18 14:51:54 -221.229421 0.000323 BFGS: 19 14:51:54 -221.229421 0.000036 BFGS: 20 14:51:54 -221.229421 0.000003 BFGS: 21 14:51:54 -221.229421 0.000000 BFGS: 22 14:51:54 -221.229421 0.000000 Minimization converged after 22 steps. Maximum force component: 3.47978237776949e-10 eV/Angstrom Maximum stress component: 7.206097219003244e-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', '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 8.33333333e-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([[2.5182137371573514, 1.4261391076510966e-19, 1.0833575767307818e-17], [-1.2591068685786753, 2.1808370685372145, -1.0841015896918745e-17], [-8.789820072874625e-17, -7.74502110016218e-17, 30.84169359640721]]) forces = [[-7.21291758e-28 -6.34958853e-28 2.52544496e-10] [ 7.20188135e-28 6.34194241e-28 -2.52544496e-10] [-7.21071033e-28 -6.35341159e-28 2.52544496e-10] [ 7.19746686e-28 6.33429629e-28 -2.52544496e-10] [-7.20850309e-28 -6.34576547e-28 2.52544496e-10] [ 7.19939820e-28 6.33668571e-28 -2.52544496e-10] [-3.36802558e-28 -2.97150943e-28 1.18177178e-10] [ 3.34595313e-28 2.96768637e-28 -1.18177178e-10] [-3.36140385e-28 -2.97533249e-28 1.18177178e-10] [ 3.35036762e-28 2.97533249e-28 -1.18177178e-10] [-3.35919660e-28 -2.97533249e-28 1.18177178e-10] [ 3.35064353e-28 2.97772190e-28 -1.18177178e-10] [ 5.28943665e-28 4.66647751e-28 -1.85673038e-10] [-5.28281492e-28 -4.66456598e-28 1.85673038e-10] [ 5.29385114e-28 4.65883139e-28 -1.85673038e-10] [-5.29385114e-28 -4.65883139e-28 1.85673038e-10] [ 5.28998847e-28 4.66074292e-28 -1.85673038e-10] [-5.28943665e-28 -4.65883139e-28 1.85673038e-10] [-9.26494669e-28 -8.14623472e-28 3.24546030e-10] [ 9.26135992e-28 8.14384531e-28 -3.24546030e-10] [-9.25391047e-28 -8.14241166e-28 3.24546030e-10] [ 9.25611771e-28 8.14623472e-28 -3.24546030e-10] [-9.24728873e-28 -8.14623472e-28 3.24546030e-10] [ 9.26053220e-28 8.13858860e-28 -3.24546030e-10] [-9.92172363e-28 -8.74613769e-28 3.47978238e-10] [ 9.90985969e-28 8.73610215e-28 -3.47978238e-10] [-9.92172363e-28 -8.74613769e-28 3.47978238e-10] [ 9.90627292e-28 8.74231463e-28 -3.47978238e-10] [-9.92172363e-28 -8.74804922e-28 3.47978238e-10] [ 9.91289465e-28 8.73849157e-28 -3.47978238e-10]] stress = [-5.10511479e-11 -5.10511479e-11 -7.20609722e-11 -1.19354900e-26 2.03049115e-26 -1.19115698e-27] energy per atom = -7.374314033582744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0