element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:31:34 -78.709837 7.5106 BFGS: 1 16:31:34 -79.365016 4.6345 BFGS: 2 16:31:34 -80.864745 7.0557 BFGS: 3 16:31:34 -83.433582 9.2247 BFGS: 4 16:31:34 -84.658060 7.6226 BFGS: 5 16:31:34 -85.656037 4.6936 BFGS: 6 16:31:34 -86.274908 3.9877 BFGS: 7 16:31:34 -86.797840 3.4039 BFGS: 8 16:31:34 -87.231623 2.8393 BFGS: 9 16:31:34 -87.579315 2.4623 BFGS: 10 16:31:34 -87.862849 2.0800 BFGS: 11 16:31:34 -88.089288 1.8753 BFGS: 12 16:31:34 -88.287964 1.6965 BFGS: 13 16:31:34 -88.470179 1.5432 BFGS: 14 16:31:34 -88.643955 1.4067 BFGS: 15 16:31:34 -88.812000 1.4494 BFGS: 16 16:31:34 -88.975352 1.4976 BFGS: 17 16:31:34 -89.134027 1.5138 BFGS: 18 16:31:34 -89.287603 1.5042 BFGS: 19 16:31:34 -89.435455 1.4733 BFGS: 20 16:31:34 -89.576892 1.4254 BFGS: 21 16:31:34 -89.711236 1.3635 BFGS: 22 16:31:34 -89.837863 1.2905 BFGS: 23 16:31:34 -89.956221 1.2086 BFGS: 24 16:31:34 -90.065834 1.1195 BFGS: 25 16:31:34 -90.166301 1.0248 BFGS: 26 16:31:34 -90.257289 0.9256 BFGS: 27 16:31:34 -90.338517 0.8230 BFGS: 28 16:31:34 -90.409750 0.7178 BFGS: 29 16:31:34 -90.470784 0.6106 BFGS: 30 16:31:34 -90.521428 0.5021 BFGS: 31 16:31:34 -90.561494 0.3933 BFGS: 32 16:31:34 -90.590767 0.2860 BFGS: 33 16:31:34 -90.608973 0.1877 BFGS: 34 16:31:34 -90.615589 0.1361 BFGS: 35 16:31:34 -90.617434 0.1229 BFGS: 36 16:31:34 -90.622979 0.0989 BFGS: 37 16:31:34 -90.625217 0.0965 BFGS: 38 16:31:34 -90.626401 0.1060 BFGS: 39 16:31:34 -90.627166 0.1105 BFGS: 40 16:31:34 -90.628292 0.1087 BFGS: 41 16:31:34 -90.629356 0.1288 BFGS: 42 16:31:34 -90.630269 0.1398 BFGS: 43 16:31:34 -90.631190 0.1298 BFGS: 44 16:31:34 -90.632733 0.1007 BFGS: 45 16:31:34 -90.635376 0.0851 BFGS: 46 16:31:34 -90.638680 0.0594 BFGS: 47 16:31:34 -90.640851 0.0385 BFGS: 48 16:31:34 -90.641474 0.0212 BFGS: 49 16:31:34 -90.641561 0.0067 BFGS: 50 16:31:34 -90.641573 0.0048 BFGS: 51 16:31:34 -90.641577 0.0061 BFGS: 52 16:31:34 -90.641579 0.0065 BFGS: 53 16:31:34 -90.641580 0.0067 BFGS: 54 16:31:34 -90.641585 0.0067 BFGS: 55 16:31:34 -90.641595 0.0062 BFGS: 56 16:31:34 -90.641613 0.0067 BFGS: 57 16:31:34 -90.641634 0.0059 BFGS: 58 16:31:34 -90.641646 0.0027 BFGS: 59 16:31:34 -90.641648 0.0005 BFGS: 60 16:31:34 -90.641648 0.0000 BFGS: 61 16:31:34 -90.641648 0.0000 BFGS: 62 16:31:34 -90.641648 0.0000 BFGS: 63 16:31:34 -90.641648 0.0000 Minimization converged after 63 steps. Maximum force component: 2.9538738677281633e-09 eV/Angstrom Maximum stress component: 1.7088058577377564e-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'] basis = [[1.81086697e-01 1.68676508e-01 0.00000000e+00] [8.18913303e-01 8.31323492e-01 2.22213432e-35] [8.18913303e-01 1.68676508e-01 5.81281956e-36] [1.81086697e-01 8.31323492e-01 9.08900095e-35] [6.81086697e-01 6.68676508e-01 0.00000000e+00] [3.18913303e-01 3.31323492e-01 1.65921028e-35] [3.18913303e-01 6.68676508e-01 0.00000000e+00] [6.81086697e-01 3.31323492e-01 9.20818277e-35] [1.91665086e-01 4.08546142e-01 5.00000000e-01] [8.08334914e-01 5.91453858e-01 5.00000000e-01] [8.08334914e-01 4.08546142e-01 5.00000000e-01] [1.91665086e-01 5.91453858e-01 5.00000000e-01] [6.91665086e-01 9.08546142e-01 5.00000000e-01] [3.08334914e-01 9.14538577e-02 5.00000000e-01] [3.08334914e-01 9.08546142e-01 5.00000000e-01] [6.91665086e-01 9.14538577e-02 5.00000000e-01]] cellpar = Cell([[4.609719316457238, 2.8005180554487203e-36, 0.0], [-2.5524593552498044e-36, 9.590545158759161, 0.0], [0.0, 0.0, 2.739376684442188]]) forces = [[ 2.95387387e-09 -5.70476338e-10 -6.75308491e-32] [-2.95387387e-09 5.70476338e-10 0.00000000e+00] [-2.95387387e-09 -5.70476338e-10 0.00000000e+00] [ 2.95387387e-09 5.70476338e-10 6.75308491e-32] [ 2.95387387e-09 -5.70476338e-10 -6.75308491e-32] [-2.95387387e-09 5.70476338e-10 0.00000000e+00] [-2.95387387e-09 -5.70476338e-10 0.00000000e+00] [ 2.95387387e-09 5.70476338e-10 6.75308491e-32] [-6.84506625e-10 -1.17220505e-09 0.00000000e+00] [ 6.84506625e-10 1.17220505e-09 -6.75308491e-32] [ 6.84506625e-10 -1.17220505e-09 6.75308491e-32] [-6.84506625e-10 1.17220505e-09 0.00000000e+00] [-6.84506625e-10 -1.17220505e-09 0.00000000e+00] [ 6.84506625e-10 1.17220505e-09 -1.35061698e-31] [ 6.84506625e-10 -1.17220505e-09 1.35061698e-31] [-6.84506625e-10 1.17220505e-09 0.00000000e+00]] stress = [-1.70880586e-10 3.75108559e-11 -7.13324082e-11 0.00000000e+00 0.00000000e+00 1.11522546e-33] energy per atom = -5.665102996667605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0