element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 17:16:41 -88.016318 2.3018 BFGS: 1 17:16:41 -88.242683 2.2874 BFGS: 2 17:16:41 -88.584092 2.2646 BFGS: 3 17:16:41 -88.922002 2.2407 BFGS: 4 17:16:41 -89.256255 2.2158 BFGS: 5 17:16:41 -89.586688 2.1898 BFGS: 6 17:16:41 -89.913136 2.1627 BFGS: 7 17:16:41 -90.235428 2.1344 BFGS: 8 17:16:42 -90.553391 2.1049 BFGS: 9 17:16:42 -90.866847 2.0743 BFGS: 10 17:16:42 -91.175612 2.0424 BFGS: 11 17:16:42 -91.479501 2.0092 BFGS: 12 17:16:42 -91.778322 1.9748 BFGS: 13 17:16:42 -92.071880 1.9391 BFGS: 14 17:16:42 -92.359974 1.9020 BFGS: 15 17:16:42 -92.642399 1.8635 BFGS: 16 17:16:42 -92.918946 1.8236 BFGS: 17 17:16:42 -93.189400 1.7822 BFGS: 18 17:16:42 -93.453542 1.7394 BFGS: 19 17:16:42 -93.711147 1.6951 BFGS: 20 17:16:42 -93.961986 1.6492 BFGS: 21 17:16:42 -94.205823 1.6017 BFGS: 22 17:16:42 -94.442417 1.5526 BFGS: 23 17:16:42 -94.671524 1.5019 BFGS: 24 17:16:42 -94.892891 1.4494 BFGS: 25 17:16:42 -95.106261 1.3952 BFGS: 26 17:16:42 -95.311371 1.3393 BFGS: 27 17:16:42 -95.507952 1.2815 BFGS: 28 17:16:42 -95.695729 1.2219 BFGS: 29 17:16:42 -95.874421 1.1604 BFGS: 30 17:16:42 -96.043739 1.0969 BFGS: 31 17:16:42 -96.203389 1.0314 BFGS: 32 17:16:42 -96.353071 0.9640 BFGS: 33 17:16:42 -96.492478 0.8944 BFGS: 34 17:16:43 -96.621295 0.8228 BFGS: 35 17:16:43 -96.739200 0.7489 BFGS: 36 17:16:43 -96.845865 0.6729 BFGS: 37 17:16:43 -96.940956 0.5946 BFGS: 38 17:16:43 -97.024127 0.5140 BFGS: 39 17:16:43 -97.095029 0.4310 BFGS: 40 17:16:43 -97.153304 0.3456 BFGS: 41 17:16:43 -97.198584 0.2577 BFGS: 42 17:16:43 -97.230496 0.1673 BFGS: 43 17:16:43 -97.248656 0.0744 BFGS: 44 17:16:43 -97.253022 0.0019 BFGS: 45 17:16:43 -97.253024 0.0000 BFGS: 46 17:16:43 -97.253024 0.0000 Minimization converged after 46 steps. Maximum force component: 8.77504516566898e-31 eV/Angstrom Maximum stress component: 4.150077359757689e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 5.12815595e-33 3.37746735e-33] [5.64540835e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.50157932e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.6742147627740644, -1.624963594888941e-32, 2.747295998700309e-32], [2.151555317248525e-32, 6.6742147627740644, 1.2735742804537196e-17], [-1.1154702772166944e-32, 1.273574280453729e-17, 6.6742147627740644]]) forces = [[-4.84169973e-32 -4.25255485e-32 -2.74220161e-32] [-6.85550404e-33 -5.48440323e-32 -1.19971321e-32] [ 1.37110081e-32 2.74220161e-32 1.37110081e-32] [-4.11330242e-32 6.73767506e-32 4.28469002e-33] [-2.74220161e-32 -5.48440323e-32 2.74220161e-32] [ 3.42775202e-33 2.74220161e-32 -1.37110081e-32] [ 2.05665121e-32 6.85550404e-32 4.11330242e-32] [ 2.74220161e-32 5.23267167e-50 2.74220161e-32] [ 2.74220161e-31 2.74220161e-31 1.09688065e-31] [ 3.83908226e-31 6.85550404e-31 3.29064194e-31] [ 1.43965585e-31 -3.01642178e-31 1.98809617e-31] [-1.64532097e-31 -4.38752258e-31 1.64532097e-31] [ 8.22660484e-32 8.77504517e-31 1.64532097e-31] [ 2.74220161e-31 1.09688065e-31 7.67816452e-31] [ 1.98809617e-31 4.11330242e-31 -1.74815353e-31] [ 2.19376129e-31 2.74220161e-31 5.48440323e-32] [ 2.19376129e-31 -3.83908226e-31 -2.19376129e-31] [ 2.46798145e-31 -5.48440323e-32 6.03284355e-31] [ 2.29659385e-31 -3.22208690e-31 2.53653649e-31] [ 1.64532097e-31 -1.64532097e-31 -1.09688065e-31] [ 3.01642178e-31 3.29064194e-31 6.27920600e-49] [ 5.48440323e-31 -1.09688065e-31 -3.83908226e-31] [-3.83908226e-31 -8.22660484e-32 2.19376129e-31] [ 1.64532097e-31 3.22208690e-31 -1.16543569e-31]] stress = [ 4.15007736e-10 4.15007736e-10 4.15007736e-10 -1.33599501e-25 4.61178290e-35 -7.18108962e-51] energy per atom = -4.052209351535607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0