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_CoCr__MO_410167849923_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 17:44:03 -32.345701 0.656187 BFGS: 1 17:44:03 -32.363331 0.597715 BFGS: 2 17:44:03 -32.430334 0.299420 BFGS: 3 17:44:03 -32.454252 0.023028 BFGS: 4 17:44:03 -32.454401 0.000948 BFGS: 5 17:44:03 -32.454402 0.000003 BFGS: 6 17:44:03 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 9.536304537904859e-32 eV/Angstrom Maximum stress component: 3.6028689528919805e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.07443384e-35] [5.00000000e-01 7.50000000e-01 6.22330151e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.50772128e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061633830764, -5.150389695169465e-33, -2.430597677060092e-32], [-6.7048218101343075e-34, 4.642061633830764, -1.098437239280416e-18], [-3.3353834148138314e-32, -1.0984372392803858e-18, 4.642061633830764]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.53630454e-32 9.53630454e-33 9.53630454e-33] [ 1.90726091e-32 1.07283426e-32 -2.53861581e-51] [ 4.76815227e-33 1.90726091e-32 -1.43044568e-32] [ 2.75477698e-66 -1.90726091e-32 4.51309477e-51] [ 1.90726091e-32 9.53630454e-33 9.53630454e-33] [ 9.53630454e-33 -9.53630454e-33 -9.53630454e-33]] stress = [-3.60286895e-11 -3.60286895e-11 -3.60286895e-11 -1.04021933e-26 -9.53339098e-35 -2.48771405e-50] energy per atom = -4.0568002073146205 =============================================== ==== 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 17:44:06 -22.942634 3.139406 BFGS: 1 17:44:06 -23.365857 3.151153 BFGS: 2 17:44:06 -23.839254 3.160032 BFGS: 3 17:44:06 -24.313623 3.164049 BFGS: 4 17:44:06 -24.788202 3.162742 BFGS: 5 17:44:06 -25.262155 3.155616 BFGS: 6 17:44:06 -25.734570 3.142140 BFGS: 7 17:44:06 -26.204451 3.121744 BFGS: 8 17:44:06 -26.670717 3.093821 BFGS: 9 17:44:06 -27.132189 3.057718 BFGS: 10 17:44:06 -27.587588 3.012737 BFGS: 11 17:44:06 -28.035528 2.958131 BFGS: 12 17:44:06 -28.474506 2.893101 BFGS: 13 17:44:06 -28.902895 2.816795 BFGS: 14 17:44:06 -29.318935 2.728298 BFGS: 15 17:44:07 -29.720726 2.626635 BFGS: 16 17:44:07 -30.106216 2.510764 BFGS: 17 17:44:07 -30.473186 2.379433 BFGS: 18 17:44:07 -30.819162 2.230494 BFGS: 19 17:44:07 -31.141373 2.062332 BFGS: 20 17:44:07 -31.436822 1.873377 BFGS: 21 17:44:07 -31.702263 1.661944 BFGS: 22 17:44:07 -31.934191 1.426232 BFGS: 23 17:44:07 -32.128822 1.164308 BFGS: 24 17:44:07 -32.282070 0.874109 BFGS: 25 17:44:07 -32.389531 0.553423 BFGS: 26 17:44:07 -32.446455 0.199886 BFGS: 27 17:44:07 -32.454356 0.015487 BFGS: 28 17:44:07 -32.454402 0.000388 BFGS: 29 17:44:07 -32.454402 0.000001 BFGS: 30 17:44:07 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 7.629043630397984e-32 eV/Angstrom Maximum stress component: 2.2669460387749893e-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 6.63818828e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 9.95728241e-34] [5.00000000e-01 7.50000000e-01 2.65527531e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.83354049e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6420616338758505, 4.831839436174618e-32, 8.811790238482095e-33], [3.3705438976672897e-32, 4.6420616338758505, -3.766996643798692e-17], [-4.6925060397979135e-32, -3.7669966437986926e-17, 4.6420616338758505]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.81452182e-32 -9.53630454e-33 -9.53630454e-33] [ 7.62904363e-32 -9.53630454e-33 -1.43044568e-32] [-7.15222840e-33 -1.90726091e-32 -8.34426647e-33] [ 2.34883208e-64 1.90726091e-32 -9.53630454e-33] [-9.53630454e-33 -9.53630454e-33 -3.81452182e-32] [-4.76815227e-33 -7.15222840e-33 3.81452182e-32]] stress = [-2.26694604e-12 -2.26694604e-12 -2.26694604e-12 4.27947729e-28 -3.81335639e-34 6.96104994e-50] energy per atom = -4.056800207314627 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0