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: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001 ==== 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 09:40:48 -102.562560 16.184590 BFGS: 1 09:40:48 -108.374876 4.772905 BFGS: 2 09:40:49 -109.082698 3.500430 BFGS: 3 09:40:49 -109.406625 2.854098 BFGS: 4 09:40:49 -109.636421 2.427697 BFGS: 5 09:40:49 -109.842824 2.099629 BFGS: 6 09:40:49 -110.032458 1.817339 BFGS: 7 09:40:49 -110.204794 1.566006 BFGS: 8 09:40:49 -110.358224 1.335874 BFGS: 9 09:40:49 -110.491411 1.121758 BFGS: 10 09:40:49 -110.603551 0.920350 BFGS: 11 09:40:49 -110.694326 0.729627 BFGS: 12 09:40:49 -110.763804 0.548345 BFGS: 13 09:40:49 -110.812360 0.375809 BFGS: 14 09:40:49 -110.840677 0.211841 BFGS: 15 09:40:49 -110.849947 0.159223 BFGS: 16 09:40:49 -110.850459 0.155398 BFGS: 17 09:40:49 -110.853588 0.079730 BFGS: 18 09:40:49 -110.854676 0.066050 BFGS: 19 09:40:49 -110.855144 0.036651 BFGS: 20 09:40:49 -110.855231 0.014703 BFGS: 21 09:40:49 -110.855256 0.004490 BFGS: 22 09:40:49 -110.855260 0.001831 BFGS: 23 09:40:49 -110.855260 0.001209 BFGS: 24 09:40:49 -110.855260 0.001048 BFGS: 25 09:40:49 -110.855260 0.000794 BFGS: 26 09:40:49 -110.855260 0.001000 BFGS: 27 09:40:49 -110.855261 0.001072 BFGS: 28 09:40:49 -110.855261 0.000570 BFGS: 29 09:40:49 -110.855261 0.000126 BFGS: 30 09:40:49 -110.855261 0.000010 BFGS: 31 09:40:49 -110.855261 0.000001 BFGS: 32 09:40:49 -110.855261 0.000000 BFGS: 33 09:40:49 -110.855261 0.000000 BFGS: 34 09:40:49 -110.855261 0.000000 Minimization converged after 34 steps. Maximum force component: 2.3197822861318992e-09 eV/Angstrom Maximum stress component: 4.771389640990947e-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 = [[1.76895583e-01 1.64688667e-01 0.00000000e+00] [8.23104417e-01 8.35311333e-01 4.40907218e-35] [8.23104417e-01 1.64688667e-01 0.00000000e+00] [1.76895583e-01 8.35311333e-01 1.79339571e-35] [6.76895583e-01 6.64688667e-01 0.00000000e+00] [3.23104417e-01 3.35311333e-01 6.11506740e-35] [3.23104417e-01 6.64688667e-01 0.00000000e+00] [6.76895583e-01 3.35311333e-01 3.31386436e-35] [1.81638285e-01 4.06307620e-01 5.00000000e-01] [8.18361715e-01 5.93692380e-01 5.00000000e-01] [8.18361715e-01 4.06307620e-01 5.00000000e-01] [1.81638285e-01 5.93692380e-01 5.00000000e-01] [6.81638285e-01 9.06307620e-01 5.00000000e-01] [3.18361715e-01 9.36923799e-02 5.00000000e-01] [3.18361715e-01 9.06307620e-01 5.00000000e-01] [6.81638285e-01 9.36923799e-02 5.00000000e-01]] cellpar = Cell([[4.456429275335894, 3.6073612312278964e-37, 0.0], [-2.181193565597934e-35, 8.954761035852512, 0.0], [0.0, 0.0, 2.4462598237907245]]) forces = [[-2.31978229e-09 1.13340282e-09 -2.41219842e-31] [ 2.31978229e-09 -1.13340282e-09 0.00000000e+00] [ 2.31978229e-09 1.13340282e-09 -3.01524803e-32] [-2.31978229e-09 -1.13340282e-09 6.03049606e-32] [-2.31978229e-09 1.13340282e-09 -2.41219842e-31] [ 2.31978229e-09 -1.13340282e-09 0.00000000e+00] [ 2.31978229e-09 1.13340282e-09 0.00000000e+00] [-2.31978229e-09 -1.13340282e-09 -1.88453002e-33] [-1.34553780e-09 -1.05442222e-09 0.00000000e+00] [ 1.34553780e-09 1.05442222e-09 0.00000000e+00] [ 1.34553780e-09 -1.05442222e-09 -7.53812007e-33] [-1.34553780e-09 1.05442222e-09 0.00000000e+00] [-1.34553780e-09 -1.05442222e-09 1.50762401e-32] [ 1.34553780e-09 1.05442222e-09 0.00000000e+00] [ 1.34553780e-09 -1.05442222e-09 0.00000000e+00] [-1.34553780e-09 1.05442222e-09 -1.50762401e-32]] stress = [ 4.77138964e-10 -2.81732195e-10 1.23282875e-10 0.00000000e+00 0.00000000e+00 3.93304620e-45] energy per atom = -6.928453789667393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0