element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:45:35 -27.970208 2.7269 BFGS: 1 15:45:35 -28.258120 2.6920 BFGS: 2 15:45:35 -28.619357 2.6401 BFGS: 3 15:45:35 -28.970266 2.5795 BFGS: 4 15:45:35 -29.309559 2.5099 BFGS: 5 15:45:35 -29.635883 2.4307 BFGS: 6 15:45:35 -29.947817 2.3416 BFGS: 7 15:45:35 -30.243880 2.2421 BFGS: 8 15:45:35 -30.522540 2.1318 BFGS: 9 15:45:35 -30.782219 2.0103 BFGS: 10 15:45:35 -31.021310 1.8772 BFGS: 11 15:45:35 -31.238200 1.7324 BFGS: 12 15:45:35 -31.431300 1.5757 BFGS: 13 15:45:35 -31.599090 1.4071 BFGS: 14 15:45:35 -31.740183 1.2271 BFGS: 15 15:45:35 -31.853428 1.0364 BFGS: 16 15:45:35 -31.938087 0.8367 BFGS: 17 15:45:35 -31.994155 0.6313 BFGS: 18 15:45:35 -32.023144 0.4272 BFGS: 19 15:45:35 -32.030970 0.2916 BFGS: 20 15:45:35 -32.034850 0.2820 BFGS: 21 15:45:35 -32.050698 0.3821 BFGS: 22 15:45:35 -32.067996 0.4713 BFGS: 23 15:45:35 -32.085886 0.5573 BFGS: 24 15:45:35 -32.104021 0.6414 BFGS: 25 15:45:35 -32.122194 0.7235 BFGS: 26 15:45:35 -32.140170 0.8031 BFGS: 27 15:45:35 -32.157677 0.8794 BFGS: 28 15:45:35 -32.174429 0.9515 BFGS: 29 15:45:35 -32.190163 1.0183 BFGS: 30 15:45:35 -32.204717 1.0783 BFGS: 31 15:45:35 -32.218174 1.1293 BFGS: 32 15:45:35 -32.231130 1.1680 BFGS: 33 15:45:35 -32.245154 1.1885 BFGS: 34 15:45:35 -32.263304 1.1810 BFGS: 35 15:45:35 -32.290458 1.1295 BFGS: 36 15:45:35 -32.334521 1.0036 BFGS: 37 15:45:35 -32.393314 0.8965 BFGS: 38 15:45:35 -32.454412 0.7465 BFGS: 39 15:45:35 -32.507711 0.4600 BFGS: 40 15:45:35 -32.531693 0.0976 BFGS: 41 15:45:35 -32.532713 0.0246 BFGS: 42 15:45:35 -32.532884 0.0053 BFGS: 43 15:45:35 -32.532891 0.0008 BFGS: 44 15:45:35 -32.532892 0.0001 BFGS: 45 15:45:35 -32.532892 0.0000 BFGS: 46 15:45:35 -32.532892 0.0000 BFGS: 47 15:45:35 -32.532892 0.0000 Minimization converged after 47 steps. Maximum force component: 4.25486681650333e-31 eV/Angstrom Maximum stress component: 4.227166581619219e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.21194019e-32 7.50000000e-01] [6.72761953e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.07121391e-33]] cellpar = Cell([[4.068171591458498, -5.0658679680445715e-36, 3.6212725875342865e-32], [7.947396476676181e-38, 4.068171591458498, -1.0144348077683426e-16], [2.0679091340455258e-32, -1.8643624746600728e-16, 5.75326343875373]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.70100809e-33 -2.50720432e-32 6.25193719e-49] [-1.09690189e-32 5.01440863e-32 4.25486682e-31] [ 4.70100809e-33 5.01440863e-32 2.83657788e-31] [-1.25360216e-32 -2.50720432e-32 2.83657788e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.22716658e-11 -4.22716658e-11 -3.18737298e-11 -5.41355012e-27 3.53830624e-34 6.90345049e-50] energy per atom = -4.066611442715918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.