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_000 ==== 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 14:26:53 -12.492097 0.4712 BFGS: 1 14:26:53 -12.501222 0.4328 BFGS: 2 14:26:53 -12.545788 0.1671 BFGS: 3 14:26:53 -12.554352 0.0165 BFGS: 4 14:26:54 -12.554441 0.0007 BFGS: 5 14:26:54 -12.554441 0.0000 BFGS: 6 14:26:54 -12.554441 0.0000 Minimization converged after 6 steps. Maximum force component: 1.9021018073554994e-32 eV/Angstrom Maximum stress component: 5.2371488908687425e-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 0.00000000e+00] [1.91323964e-42 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.629504955755646, -1.831361641270561e-32, 9.226909937641841e-34], [-8.220895829680999e-33, 4.629504955755646, 5.699828276981719e-19], [-7.996877688503141e-34, 5.699828276981723e-19, 4.629504955755646]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.37762726e-33 -4.75525452e-33 -5.85465064e-52] [-7.13288178e-33 4.75525452e-33 9.51050904e-33] [ 1.34877050e-65 -7.13288178e-33 -4.75525452e-33] [ 1.90210181e-32 9.51050904e-33 4.75525452e-33] [-4.75525452e-33 4.75525452e-33 -8.32169541e-33] [ 2.37762726e-33 9.51050904e-33 9.51050904e-33]] stress = [-5.23714889e-11 -5.23714889e-11 -5.23714889e-11 4.77817687e-29 1.91703525e-34 -4.54071886e-53] energy per atom = -1.5693050875705263 =============================================== ==== 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 14:26:58 -6.842810 1.4022 BFGS: 1 14:26:58 -6.927547 1.4181 BFGS: 2 14:26:58 -7.143259 1.4581 BFGS: 3 14:26:59 -7.364990 1.4982 BFGS: 4 14:26:59 -7.592665 1.5373 BFGS: 5 14:26:59 -7.826107 1.5750 BFGS: 6 14:26:59 -8.065060 1.6107 BFGS: 7 14:27:00 -8.309185 1.6438 BFGS: 8 14:27:00 -8.558052 1.6738 BFGS: 9 14:27:00 -8.811136 1.6999 BFGS: 10 14:27:00 -9.067809 1.7215 BFGS: 11 14:27:01 -9.327330 1.7378 BFGS: 12 14:27:01 -9.588837 1.7479 BFGS: 13 14:27:01 -9.851330 1.7507 BFGS: 14 14:27:01 -10.113630 1.7451 BFGS: 15 14:27:02 -10.374359 1.7296 BFGS: 16 14:27:02 -10.631946 1.7029 BFGS: 17 14:27:02 -10.884597 1.6635 BFGS: 18 14:27:03 -11.130273 1.6096 BFGS: 19 14:27:03 -11.366656 1.5392 BFGS: 20 14:27:03 -11.591122 1.4506 BFGS: 21 14:27:03 -11.800912 1.3434 BFGS: 22 14:27:03 -11.993057 1.2147 BFGS: 23 14:27:04 -12.164138 1.0622 BFGS: 24 14:27:04 -12.310343 0.8822 BFGS: 25 14:27:04 -12.427186 0.6698 BFGS: 26 14:27:05 -12.509385 0.4193 BFGS: 27 14:27:05 -12.550803 0.1253 BFGS: 28 14:27:05 -12.554395 0.0144 BFGS: 29 14:27:05 -12.554441 0.0004 BFGS: 30 14:27:05 -12.554441 0.0000 BFGS: 31 14:27:06 -12.554441 0.0000 Minimization converged after 31 steps. Maximum force component: 2.2825221688594017e-31 eV/Angstrom Maximum stress component: 9.124641351533876e-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 4.99214485e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.66404828e-34] [5.00000000e-01 7.50000000e-01 9.98428970e-34] [2.25694915e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.629504955822177, -6.688742479649466e-32, -1.412576851343176e-32], [-3.171924063077821e-32, 4.629504955822177, -9.45181187056316e-18], [4.245031619935401e-33, -9.451811870563163e-18, 4.629504955822177]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.90210181e-31 -9.51050904e-33 1.94170960e-50] [ 2.28252217e-31 -9.70854801e-51 4.75525452e-33] [-7.90660328e-64 1.14126108e-31 -9.51050904e-33] [ 4.75525452e-33 -1.14126108e-31 2.33005152e-49] [-9.51050904e-33 1.55336768e-49 -7.60840723e-32] [ 3.71845871e-65 4.75525452e-33 7.60840723e-32]] stress = [-9.12464135e-12 -9.12464135e-12 -9.12464135e-12 -3.06422936e-28 -4.79258812e-34 3.59096540e-51] energy per atom = -1.5693050875705246 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0