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_MEAM_Wagner_2007_SiC__SM_264944083668_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 16:41:22 -112.081356 4.883926 BFGS: 1 16:41:22 -108.712442 17.045391 BFGS: 2 16:41:22 -112.430976 2.694842 BFGS: 3 16:41:23 -111.618058 8.549713 BFGS: 4 16:41:23 -112.513697 2.628320 BFGS: 5 16:41:24 -111.936269 6.136713 BFGS: 6 16:41:24 -112.720165 1.530712 BFGS: 7 16:41:24 -112.687643 2.053841 BFGS: 8 16:41:24 -112.864504 1.492768 BFGS: 9 16:41:24 -112.941156 1.247707 BFGS: 10 16:41:24 -113.009644 1.054544 BFGS: 11 16:41:24 -113.071532 0.888661 BFGS: 12 16:41:24 -113.126115 0.737143 BFGS: 13 16:41:24 -113.172431 0.594525 BFGS: 14 16:41:24 -113.210000 0.458255 BFGS: 15 16:41:24 -113.238714 0.327108 BFGS: 16 16:41:24 -113.258685 0.204970 BFGS: 17 16:41:24 -113.270184 0.198616 BFGS: 18 16:41:24 -113.273756 0.188008 BFGS: 19 16:41:24 -113.274395 0.180981 BFGS: 20 16:41:24 -113.278553 0.111625 BFGS: 21 16:41:25 -113.281080 0.064463 BFGS: 22 16:41:25 -113.282291 0.028013 BFGS: 23 16:41:25 -113.282434 0.017717 BFGS: 24 16:41:25 -113.282447 0.018498 BFGS: 25 16:41:25 -113.282457 0.017925 BFGS: 26 16:41:25 -113.282485 0.014840 BFGS: 27 16:41:25 -113.282520 0.013197 BFGS: 28 16:41:25 -113.282550 0.009776 BFGS: 29 16:41:25 -113.282558 0.003400 BFGS: 30 16:41:26 -113.282559 0.000550 BFGS: 31 16:41:26 -113.282559 0.000110 BFGS: 32 16:41:26 -113.282559 0.000042 BFGS: 33 16:41:26 -113.282559 0.000008 BFGS: 34 16:41:26 -113.282559 0.000001 BFGS: 35 16:41:27 -113.282559 0.000000 BFGS: 36 16:41:27 -113.282559 0.000000 Minimization converged after 36 steps. Maximum force component: 4.299669398299956e-09 eV/Angstrom Maximum stress component: 4.63149226793468e-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 = [[1.86060419e-01 1.67808883e-01 0.00000000e+00] [8.13939581e-01 8.32191117e-01 1.03145152e-34] [8.13939581e-01 1.67808883e-01 0.00000000e+00] [1.86060419e-01 8.32191117e-01 0.00000000e+00] [6.86060419e-01 6.67808883e-01 0.00000000e+00] [3.13939581e-01 3.32191117e-01 4.46632759e-36] [3.13939581e-01 6.67808883e-01 4.89042384e-36] [6.86060419e-01 3.32191117e-01 3.52131329e-35] [1.87684866e-01 4.10270716e-01 5.00000000e-01] [8.12315134e-01 5.89729284e-01 5.00000000e-01] [8.12315134e-01 4.10270716e-01 5.00000000e-01] [1.87684866e-01 5.89729284e-01 5.00000000e-01] [6.87684866e-01 9.10270716e-01 5.00000000e-01] [3.12315134e-01 8.97292836e-02 5.00000000e-01] [3.12315134e-01 9.10270716e-01 5.00000000e-01] [6.87684866e-01 8.97292836e-02 5.00000000e-01]] cellpar = Cell([[4.210639443046741, -3.222092832049017e-36, 0.0], [6.237166727015677e-36, 8.92289927496891, 0.0], [0.0, 0.0, 2.6186661089221683]]) forces = [[-3.78567588e-09 4.29966940e-09 0.00000000e+00] [ 3.78567588e-09 -4.29966940e-09 0.00000000e+00] [ 3.78567588e-09 4.29966940e-09 6.45551037e-32] [-3.78567588e-09 -4.29966940e-09 0.00000000e+00] [-3.78567588e-09 4.29966940e-09 0.00000000e+00] [ 3.78567588e-09 -4.29966940e-09 0.00000000e+00] [ 3.78567588e-09 4.29966940e-09 0.00000000e+00] [-3.78567588e-09 -4.29966940e-09 0.00000000e+00] [-3.91430732e-09 1.09141574e-09 0.00000000e+00] [ 3.91430732e-09 -1.09141574e-09 0.00000000e+00] [ 3.91430732e-09 1.09141574e-09 0.00000000e+00] [-3.91430732e-09 -1.09141574e-09 0.00000000e+00] [-3.91430732e-09 1.09141574e-09 0.00000000e+00] [ 3.91430732e-09 -1.09141574e-09 0.00000000e+00] [ 3.91430732e-09 1.09141574e-09 0.00000000e+00] [-3.91430732e-09 -1.09141574e-09 0.00000000e+00]] stress = [ 3.42341410e-10 -2.86379073e-11 -4.63149227e-10 0.00000000e+00 0.00000000e+00 1.31227969e-33] energy per atom = -7.080159955717735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0