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 18:29:28 -32.345701 0.656187 BFGS: 1 18:29:28 -32.363331 0.597715 BFGS: 2 18:29:28 -32.430334 0.299420 BFGS: 3 18:29:28 -32.454252 0.023028 BFGS: 4 18:29:28 -32.454401 0.000948 BFGS: 5 18:29:28 -32.454402 0.000003 BFGS: 6 18:29:28 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 3.814521815161943e-32 eV/Angstrom Maximum stress component: 3.6028776654800104e-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 0.00000000e+00] [5.00000000e-01 7.50000000e-01 4.14886767e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061633830764, -3.0298814442291295e-32, -4.848656889516939e-33], [1.170389346902296e-32, 4.642061633830764, -1.6050312128144873e-18], [2.529989214139079e-32, -1.6050312128144675e-18, 4.642061633830764]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.79306037e-65 -9.53630454e-33 9.53630454e-33] [ 7.60178120e-65 9.53630454e-33 9.53630454e-33] [ 9.53630454e-33 1.31890247e-50 -3.81452182e-32] [ 2.86089136e-32 -6.59451237e-51 1.90726091e-32] [-2.86089136e-32 9.53630454e-33 -3.29725619e-51] [ 1.43044568e-32 -2.86089136e-32 9.89176856e-51]] stress = [-3.60287767e-11 -3.60287767e-11 -3.60287767e-11 3.82590256e-27 4.76669549e-35 -5.96863061e-51] energy per atom = -4.056800207314623 =============================================== ==== 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 18:29:30 -22.942634 3.139406 BFGS: 1 18:29:30 -23.365857 3.151153 BFGS: 2 18:29:30 -23.839254 3.160032 BFGS: 3 18:29:30 -24.313623 3.164049 BFGS: 4 18:29:30 -24.788202 3.162742 BFGS: 5 18:29:30 -25.262155 3.155616 BFGS: 6 18:29:31 -25.734570 3.142140 BFGS: 7 18:29:31 -26.204451 3.121744 BFGS: 8 18:29:31 -26.670717 3.093821 BFGS: 9 18:29:31 -27.132189 3.057718 BFGS: 10 18:29:31 -27.587588 3.012737 BFGS: 11 18:29:31 -28.035528 2.958131 BFGS: 12 18:29:31 -28.474506 2.893101 BFGS: 13 18:29:31 -28.902895 2.816795 BFGS: 14 18:29:31 -29.318935 2.728298 BFGS: 15 18:29:31 -29.720726 2.626635 BFGS: 16 18:29:31 -30.106216 2.510764 BFGS: 17 18:29:31 -30.473186 2.379433 BFGS: 18 18:29:31 -30.819162 2.230494 BFGS: 19 18:29:31 -31.141373 2.062332 BFGS: 20 18:29:31 -31.436822 1.873377 BFGS: 21 18:29:31 -31.702263 1.661944 BFGS: 22 18:29:31 -31.934191 1.426232 BFGS: 23 18:29:31 -32.128822 1.164308 BFGS: 24 18:29:31 -32.282070 0.874109 BFGS: 25 18:29:31 -32.389531 0.553423 BFGS: 26 18:29:31 -32.446455 0.199886 BFGS: 27 18:29:31 -32.454356 0.015487 BFGS: 28 18:29:31 -32.454402 0.000388 BFGS: 29 18:29:31 -32.454402 0.000001 BFGS: 30 18:29:31 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 1.907260907599496e-32 eV/Angstrom Maximum stress component: 2.2669134821827595e-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 1.23493639e-34 5.00000000e-01] [7.50000000e-01 2.72917702e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.17335164e-34] [5.00000000e-01 7.50000000e-01 1.58791428e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6420616338758505, -2.1355894760567344e-32, 1.3360726098271541e-32], [5.586115334903698e-32, 4.6420616338758505, 1.6614684396306684e-20], [-1.1813636022368381e-32, 1.6614684396315684e-20, 4.6420616338758505]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.53630454e-33 3.41319661e-53 9.53630454e-33] [-9.53630454e-33 8.53299152e-54 2.38407613e-33] [ 4.76815227e-33 -2.19359772e-65 1.37236387e-65] [-2.29513958e-64 -1.90726091e-32 -6.82639322e-53] [ 4.08237703e-65 2.38407613e-33 -4.76815227e-33] [ 2.38407613e-33 -1.70659830e-53 -4.76815227e-33]] stress = [-2.26691348e-12 -2.26691348e-12 -2.26691348e-12 -6.79100445e-29 9.53339098e-35 1.82447720e-51] 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