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: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== 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 16:44:30 -12.492097 0.471166 BFGS: 1 16:44:30 -12.501222 0.432754 BFGS: 2 16:44:31 -12.545788 0.167088 BFGS: 3 16:44:31 -12.554352 0.016463 BFGS: 4 16:44:32 -12.554441 0.000715 BFGS: 5 16:44:32 -12.554441 0.000003 BFGS: 6 16:44:33 -12.554441 0.000000 Minimization converged after 6 steps. Maximum force component: 3.8042036147110007e-31 eV/Angstrom Maximum stress component: 5.237019369416792e-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 5.20015089e-36 5.00000000e-01] [7.50000000e-01 5.20015089e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.47797178e-49 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.629504955755648, -1.4429774314220522e-32, -1.6077876421298552e-32], [-9.389237938947023e-33, 4.629504955755648, 3.6997848981811794e-19], [1.714973456466355e-32, 3.6997848981811708e-19, 4.629504955755648]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.80420361e-31 -7.60056162e-52 -9.51050904e-33] [ 7.60840723e-32 7.60056162e-52 9.51050904e-33] [-9.51050904e-33 -9.51050904e-32 -7.60056162e-51] [ 9.51050904e-33 1.14126108e-31 9.12067395e-51] [-3.06599433e-64 -9.51050904e-33 -8.79722086e-32] [ 3.06599433e-64 9.51050904e-33 8.79722086e-32]] stress = [-5.23701937e-11 -5.23701937e-11 -5.23701937e-11 -8.86789929e-28 -3.35481168e-34 -7.01989976e-51] energy per atom = -1.5693050875705268 =============================================== ==== 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 16:44:39 -6.842810 1.402161 BFGS: 1 16:44:39 -6.927547 1.418076 BFGS: 2 16:44:40 -7.143259 1.458147 BFGS: 3 16:44:40 -7.364990 1.498170 BFGS: 4 16:44:41 -7.592665 1.537293 BFGS: 5 16:44:41 -7.826107 1.574982 BFGS: 6 16:44:42 -8.065060 1.610689 BFGS: 7 16:44:42 -8.309185 1.643836 BFGS: 8 16:44:43 -8.558052 1.673808 BFGS: 9 16:44:43 -8.811136 1.699945 BFGS: 10 16:44:44 -9.067809 1.721533 BFGS: 11 16:44:44 -9.327330 1.737792 BFGS: 12 16:44:45 -9.588837 1.747863 BFGS: 13 16:44:45 -9.851330 1.750735 BFGS: 14 16:44:46 -10.113630 1.745063 BFGS: 15 16:44:46 -10.374359 1.729584 BFGS: 16 16:44:47 -10.631946 1.702914 BFGS: 17 16:44:47 -10.884597 1.663504 BFGS: 18 16:44:47 -11.130273 1.609606 BFGS: 19 16:44:48 -11.366656 1.539247 BFGS: 20 16:44:48 -11.591122 1.450567 BFGS: 21 16:44:49 -11.800912 1.343358 BFGS: 22 16:44:49 -11.993057 1.214711 BFGS: 23 16:44:50 -12.164138 1.062187 BFGS: 24 16:44:50 -12.310343 0.882234 BFGS: 25 16:44:51 -12.427186 0.669810 BFGS: 26 16:44:51 -12.509385 0.419349 BFGS: 27 16:44:52 -12.550803 0.125293 BFGS: 28 16:44:52 -12.554395 0.014408 BFGS: 29 16:44:53 -12.554441 0.000426 BFGS: 30 16:44:53 -12.554441 0.000001 BFGS: 31 16:44:54 -12.554441 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5216814459062674e-31 eV/Angstrom Maximum stress component: 9.125096730699792e-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 6.65619314e-34 5.00000000e-01] [7.50000000e-01 1.33123863e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [4.01235405e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.629504955822176, -1.535249058426729e-33, 3.464777653486933e-32], [5.674559944126886e-32, 4.629504955822176, -5.388379589985952e-17], [-3.0816338402260666e-32, -5.388379589985948e-17, 4.629504955822176]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52168145e-31 1.90210181e-32 1.90210181e-32] [-1.52168145e-31 1.90210181e-32 -9.51050904e-33] [ 9.51050904e-33 7.60840723e-32 1.90210181e-32] [-9.51050904e-33 -7.60840723e-32 1.90210181e-32] [ 1.42657636e-32 1.90210181e-32 1.52168145e-31] [ 1.90210181e-32 -9.51050904e-33 -1.52168145e-31]] stress = [-9.12509673e-12 -9.12509673e-12 -9.12509673e-12 -1.30715703e-28 9.58517624e-35 -1.06505563e-51] energy per atom = -1.5693050875705257 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0