element(s): ['Co', 'Fe'] AFLOW prototype label: A7B9_cP16_221_acd_bg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8141', '0.24871136'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.5 0.5 0.5 ] [0.24871136 0.24871136 0.24871136]] spacegroup = 221 cell = [[5.8141, 0, 0], [0, 5.8141, 0], [0, 0, 5.8141]] ========================================= Step Time Energy fmax BFGS: 0 17:06:38 -69.873260 0.7306 BFGS: 1 17:06:39 -69.895992 0.7058 BFGS: 2 17:06:39 -69.993518 0.5840 BFGS: 3 17:06:39 -70.071812 0.4569 BFGS: 4 17:06:39 -70.130219 0.3243 BFGS: 5 17:06:39 -70.168095 0.1862 BFGS: 6 17:06:39 -70.184847 0.0472 BFGS: 7 17:06:39 -70.185869 0.0404 BFGS: 8 17:06:39 -70.186066 0.0312 BFGS: 9 17:06:39 -70.186363 0.0032 BFGS: 10 17:06:39 -70.186370 0.0007 BFGS: 11 17:06:39 -70.186370 0.0000 BFGS: 12 17:06:39 -70.186370 0.0000 BFGS: 13 17:06:39 -70.186370 0.0000 Minimization converged after 13 steps. Maximum force component: 1.7429743103751986e-09 eV/Angstrom Maximum stress component: 2.805388897854931e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.87365686e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.49560080e-01 2.49560080e-01 2.49560080e-01] [7.50439920e-01 7.50439920e-01 2.49560080e-01] [7.50439920e-01 2.49560080e-01 7.50439920e-01] [2.49560080e-01 7.50439920e-01 7.50439920e-01] [2.49560080e-01 2.49560080e-01 7.50439920e-01] [7.50439920e-01 7.50439920e-01 7.50439920e-01] [2.49560080e-01 7.50439920e-01 2.49560080e-01] [7.50439920e-01 2.49560080e-01 2.49560080e-01]] cellpar = Cell([[5.714484072836434, -1.4384543693849329e-32, -6.569722995665162e-33], [-4.114851498935763e-32, 5.714484072836434, -3.037589203419819e-18], [-4.8622593161553716e-33, -3.0375892034198337e-18, 5.714484072836434]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.74297431e-09 1.74297431e-09 1.74297431e-09] [-1.74297431e-09 -1.74297431e-09 1.74297431e-09] [-1.74297431e-09 1.74297431e-09 -1.74297431e-09] [ 1.74297431e-09 -1.74297431e-09 -1.74297431e-09] [ 1.74297431e-09 1.74297431e-09 -1.74297431e-09] [-1.74297431e-09 -1.74297431e-09 -1.74297431e-09] [ 1.74297431e-09 -1.74297431e-09 1.74297431e-09] [-1.74297431e-09 1.74297431e-09 1.74297431e-09]] stress = [ 2.80538890e-10 2.80538890e-10 2.80538890e-10 -1.05871378e-26 3.14546720e-35 -2.27654691e-51] energy per atom = -4.386648138268898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0