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 17:41:51 -78.709837 7.510551 BFGS: 1 17:41:51 -79.365016 4.634492 BFGS: 2 17:41:51 -80.864745 7.055656 BFGS: 3 17:41:51 -83.433582 9.224719 BFGS: 4 17:41:51 -84.658060 7.622560 BFGS: 5 17:41:51 -85.656037 4.693553 BFGS: 6 17:41:51 -86.274908 3.987697 BFGS: 7 17:41:51 -86.797840 3.403895 BFGS: 8 17:41:52 -87.231623 2.839279 BFGS: 9 17:41:52 -87.579315 2.462281 BFGS: 10 17:41:52 -87.862849 2.079964 BFGS: 11 17:41:52 -88.089288 1.875314 BFGS: 12 17:41:52 -88.287964 1.696501 BFGS: 13 17:41:52 -88.470179 1.543210 BFGS: 14 17:41:52 -88.643955 1.406709 BFGS: 15 17:41:52 -88.812000 1.449385 BFGS: 16 17:41:52 -88.975352 1.497553 BFGS: 17 17:41:52 -89.134027 1.513843 BFGS: 18 17:41:53 -89.287603 1.504161 BFGS: 19 17:41:53 -89.435455 1.473346 BFGS: 20 17:41:53 -89.576892 1.425382 BFGS: 21 17:41:53 -89.711236 1.363550 BFGS: 22 17:41:53 -89.837863 1.290549 BFGS: 23 17:41:53 -89.956221 1.208598 BFGS: 24 17:41:53 -90.065834 1.119515 BFGS: 25 17:41:53 -90.166301 1.024786 BFGS: 26 17:41:53 -90.257289 0.925622 BFGS: 27 17:41:53 -90.338517 0.823010 BFGS: 28 17:41:53 -90.409750 0.717762 BFGS: 29 17:41:54 -90.470784 0.610570 BFGS: 30 17:41:54 -90.521428 0.502102 BFGS: 31 17:41:54 -90.561494 0.393257 BFGS: 32 17:41:54 -90.590767 0.286028 BFGS: 33 17:41:54 -90.608973 0.187749 BFGS: 34 17:41:54 -90.615589 0.136091 BFGS: 35 17:41:54 -90.617434 0.122917 BFGS: 36 17:41:54 -90.622979 0.098948 BFGS: 37 17:41:54 -90.625217 0.096545 BFGS: 38 17:41:54 -90.626401 0.105997 BFGS: 39 17:41:55 -90.627166 0.110476 BFGS: 40 17:41:55 -90.628292 0.108726 BFGS: 41 17:41:55 -90.629356 0.128785 BFGS: 42 17:41:55 -90.630269 0.139783 BFGS: 43 17:41:55 -90.631190 0.129790 BFGS: 44 17:41:55 -90.632733 0.100745 BFGS: 45 17:41:55 -90.635376 0.085136 BFGS: 46 17:41:55 -90.638680 0.059432 BFGS: 47 17:41:55 -90.640851 0.038512 BFGS: 48 17:41:55 -90.641474 0.021207 BFGS: 49 17:41:56 -90.641561 0.006665 BFGS: 50 17:41:56 -90.641573 0.004780 BFGS: 51 17:41:56 -90.641577 0.006123 BFGS: 52 17:41:56 -90.641579 0.006523 BFGS: 53 17:41:56 -90.641580 0.006681 BFGS: 54 17:41:56 -90.641585 0.006671 BFGS: 55 17:41:56 -90.641595 0.006192 BFGS: 56 17:41:56 -90.641613 0.006746 BFGS: 57 17:41:56 -90.641634 0.005900 BFGS: 58 17:41:57 -90.641646 0.002658 BFGS: 59 17:41:57 -90.641648 0.000451 BFGS: 60 17:41:57 -90.641648 0.000036 BFGS: 61 17:41:57 -90.641648 0.000003 BFGS: 62 17:41:57 -90.641648 0.000000 BFGS: 63 17:41:57 -90.641648 0.000000 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