element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 01:55:09 -106.179219 4.608363 BFGS: 1 01:55:09 -106.715790 5.535785 BFGS: 2 01:55:10 -107.926308 4.217422 BFGS: 3 01:55:10 -108.421857 3.862538 BFGS: 4 01:55:10 -108.855849 3.589878 BFGS: 5 01:55:10 -109.262172 3.351876 BFGS: 6 01:55:10 -109.641798 3.158882 BFGS: 7 01:55:10 -109.995515 2.960767 BFGS: 8 01:55:10 -110.322440 2.760546 BFGS: 9 01:55:10 -110.620131 2.561758 BFGS: 10 01:55:10 -110.889165 2.365717 BFGS: 11 01:55:10 -111.130314 2.173368 BFGS: 12 01:55:10 -111.344490 1.985413 BFGS: 13 01:55:10 -111.532719 1.802402 BFGS: 14 01:55:11 -111.696126 1.624779 BFGS: 15 01:55:11 -111.835934 1.452921 BFGS: 16 01:55:11 -111.953463 1.287153 BFGS: 17 01:55:11 -112.050137 1.127765 BFGS: 18 01:55:11 -112.127498 0.975033 BFGS: 19 01:55:11 -112.187228 0.829249 BFGS: 20 01:55:11 -112.231188 0.690732 BFGS: 21 01:55:11 -112.261497 0.559883 BFGS: 22 01:55:11 -112.280688 0.437360 BFGS: 23 01:55:11 -112.292083 0.352080 BFGS: 24 01:55:11 -112.300368 0.429062 BFGS: 25 01:55:12 -112.310587 0.454191 BFGS: 26 01:55:12 -112.323911 0.424553 BFGS: 27 01:55:12 -112.339622 0.334356 BFGS: 28 01:55:12 -112.354477 0.156272 BFGS: 29 01:55:12 -112.358388 0.052925 BFGS: 30 01:55:12 -112.358882 0.030534 BFGS: 31 01:55:12 -112.358995 0.018734 BFGS: 32 01:55:12 -112.359007 0.017804 BFGS: 33 01:55:12 -112.359025 0.014897 BFGS: 34 01:55:12 -112.359041 0.013385 BFGS: 35 01:55:12 -112.359060 0.016860 BFGS: 36 01:55:12 -112.359073 0.012684 BFGS: 37 01:55:13 -112.359080 0.004803 BFGS: 38 01:55:13 -112.359081 0.000654 BFGS: 39 01:55:13 -112.359081 0.000259 BFGS: 40 01:55:13 -112.359081 0.000078 BFGS: 41 01:55:13 -112.359081 0.000010 BFGS: 42 01:55:13 -112.359081 0.000002 BFGS: 43 01:55:13 -112.359081 0.000000 BFGS: 44 01:55:13 -112.359081 0.000000 BFGS: 45 01:55:13 -112.359081 0.000000 Minimization converged after 45 steps. Maximum force component: 5.508768126556707e-09 eV/Angstrom Maximum stress component: 8.538439773898551e-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 = [[0.25 0.25 0.16489124] [0.75 0.75 0.16489124] [0.75 0.25 0.83510876] [0.25 0.75 0.83510876] [0.75 0.75 0.83510876] [0.25 0.25 0.83510876] [0.25 0.75 0.16489124] [0.75 0.25 0.16489124] [1. 0.8557296 0.68142738] [1. 0.1442704 0.68142738] [1. 0.8557296 0.31857262] [1. 0.1442704 0.31857262] [0.5 0.3557296 0.68142738] [0.5 0.6442704 0.68142738] [0.5 0.3557296 0.31857262] [0.5 0.6442704 0.31857262]] cellpar = Cell([[4.617229518245876, 1.984405470802653e-35, 0.0], [1.1483377895818115e-35, 6.0408879571818055, 0.0], [0.0, 0.0, 4.39980910892991]]) forces = [[ 1.36588195e-30 -6.55245297e-30 -5.50876813e-09] [-1.13823496e-30 -3.57406526e-30 -5.50876813e-09] [ 4.55293982e-31 -1.78703263e-30 5.50876813e-09] [ 1.13823496e-30 -1.78703263e-30 5.50876813e-09] [-1.36588195e-30 6.55245297e-30 5.50876813e-09] [ 1.13823496e-30 -2.38271017e-30 5.50876813e-09] [-5.69117478e-31 5.95677543e-31 -5.50876813e-09] [-6.82940973e-31 1.78703263e-30 -5.50876813e-09] [-1.70735243e-31 2.51824642e-09 -2.58772006e-09] [ 1.70735243e-31 -2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 2.51824642e-09 2.58772006e-09] [ 1.13823496e-31 -2.51824642e-09 2.58772006e-09] [ 1.13823496e-31 2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 -2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 2.51824642e-09 2.58772006e-09] [ 5.69117478e-32 -2.51824642e-09 2.58772006e-09]] stress = [-8.30016131e-10 -5.96851707e-11 -8.53843977e-10 0.00000000e+00 0.00000000e+00 8.83828926e-34] energy per atom = -7.022442591973083 ===============================================