element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 17:44:02 -32.345701 0.656187 BFGS: 1 17:44:02 -32.363331 0.597715 BFGS: 2 17:44:02 -32.430334 0.299420 BFGS: 3 17:44:02 -32.454252 0.023028 BFGS: 4 17:44:02 -32.454401 0.000948 BFGS: 5 17:44:02 -32.454402 0.000003 BFGS: 6 17:44:02 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 3.8145218062498444e-32 eV/Angstrom Maximum stress component: 3.617338034238721e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.07443384e-35 5.00000000e-01] [7.50000000e-01 2.07443384e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.03721692e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061622985234, -1.3520978805213513e-32, -7.12223392580291e-34], [-1.1748659640393752e-32, 4.642061622985234, 1.390410527560363e-18], [-6.33934473874553e-33, 1.3904105275603655e-18, 4.642061622985234]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.90726090e-32 -1.90726090e-32 -5.71271098e-51] [ 4.76815226e-33 -4.76815226e-33 4.76815226e-33] [ 1.09565350e-64 -3.81452181e-32 -9.53630452e-33] [ 9.53630452e-33 -2.77764885e-65 -1.46313852e-66] [-4.76815226e-33 -1.14254220e-50 -3.81452181e-32] [-2.41355684e-65 9.53630452e-33 2.85635549e-51]] stress = [-3.61733803e-11 -3.61733803e-11 -3.61733803e-11 -4.41673154e-27 4.76669551e-35 2.36157546e-51] energy per atom = -4.056800207241995 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 17:44:05 -22.942634 3.139406 BFGS: 1 17:44:05 -23.365857 3.151153 BFGS: 2 17:44:05 -23.839254 3.160032 BFGS: 3 17:44:05 -24.313623 3.164049 BFGS: 4 17:44:05 -24.788202 3.162742 BFGS: 5 17:44:05 -25.262155 3.155616 BFGS: 6 17:44:05 -25.734570 3.142140 BFGS: 7 17:44:05 -26.204451 3.121744 BFGS: 8 17:44:05 -26.670717 3.093821 BFGS: 9 17:44:05 -27.132189 3.057718 BFGS: 10 17:44:05 -27.587588 3.012737 BFGS: 11 17:44:05 -28.035528 2.958131 BFGS: 12 17:44:05 -28.474506 2.893101 BFGS: 13 17:44:05 -28.902895 2.816795 BFGS: 14 17:44:05 -29.318935 2.728298 BFGS: 15 17:44:05 -29.720726 2.626635 BFGS: 16 17:44:05 -30.106216 2.510764 BFGS: 17 17:44:05 -30.473186 2.379433 BFGS: 18 17:44:05 -30.819162 2.230494 BFGS: 19 17:44:05 -31.141373 2.062332 BFGS: 20 17:44:05 -31.436822 1.873377 BFGS: 21 17:44:05 -31.702263 1.661944 BFGS: 22 17:44:05 -31.934191 1.426232 BFGS: 23 17:44:05 -32.128822 1.164308 BFGS: 24 17:44:05 -32.282070 0.874109 BFGS: 25 17:44:05 -32.389531 0.553423 BFGS: 26 17:44:05 -32.446455 0.199886 BFGS: 27 17:44:05 -32.454356 0.015487 BFGS: 28 17:44:05 -32.454402 0.000388 BFGS: 29 17:44:05 -32.454402 0.000001 BFGS: 30 17:44:05 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 3.8145218062870434e-32 eV/Angstrom Maximum stress component: 2.2750831679914342e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.03721692e-35] [5.00000000e-01 7.50000000e-01 6.22330152e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.50772367e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061623030503, 1.1208545266130922e-32, -1.7945382628987983e-33], [1.4059874668124192e-32, 4.642061623030503, -6.597779618168347e-19], [1.7809389550286365e-33, -6.5977796181685025e-19, 4.642061623030503]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.48343970e-66 -2.98009516e-33 -1.19203806e-33] [-3.61044449e-66 -1.19203806e-33 1.69424818e-52] [-4.76815226e-33 3.81452181e-32 -1.19203806e-33] [-1.16906209e-64 -3.81452181e-32 -3.57611419e-33] [ 2.38407613e-33 -2.38407613e-33 1.90726090e-32] [ 4.76815226e-33 -2.38407613e-33 -1.90726090e-32]] stress = [-2.27508317e-12 -2.27508317e-12 -2.27508317e-12 6.81517631e-31 -5.36253245e-35 1.08102434e-53] energy per atom = -4.056800207242006 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0