element(s): ['Fe', 'Ni'] 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: ['3.5246', '2.3552176'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]] ========================================= Step Time Energy fmax BFGS: 0 18:17:01 -33.843289 1.3794 BFGS: 1 18:17:01 -33.884015 1.3371 BFGS: 2 18:17:01 -33.978196 1.2260 BFGS: 3 18:17:01 -34.059727 1.1093 BFGS: 4 18:17:01 -34.128605 0.9872 BFGS: 5 18:17:01 -34.184969 0.8603 BFGS: 6 18:17:01 -34.229159 0.7293 BFGS: 7 18:17:01 -34.261819 0.5954 BFGS: 8 18:17:01 -34.284077 0.4607 BFGS: 9 18:17:01 -34.297958 0.3291 BFGS: 10 18:17:01 -34.307271 0.3988 BFGS: 11 18:17:01 -34.317794 0.4585 BFGS: 12 18:17:01 -34.332122 0.4879 BFGS: 13 18:17:01 -34.350086 0.4947 BFGS: 14 18:17:01 -34.370805 0.4854 BFGS: 15 18:17:01 -34.393172 0.4660 BFGS: 16 18:17:01 -34.416031 0.4422 BFGS: 17 18:17:01 -34.438445 0.4189 BFGS: 18 18:17:01 -34.459911 0.3995 BFGS: 19 18:17:01 -34.480362 0.3855 BFGS: 20 18:17:01 -34.499994 0.3769 BFGS: 21 18:17:01 -34.519101 0.3727 BFGS: 22 18:17:01 -34.537969 0.3716 BFGS: 23 18:17:01 -34.556898 0.3716 BFGS: 24 18:17:01 -34.575898 0.3720 BFGS: 25 18:17:01 -34.594864 0.3721 BFGS: 26 18:17:01 -34.613866 0.3705 BFGS: 27 18:17:01 -34.632903 0.3659 BFGS: 28 18:17:01 -34.651912 0.3571 BFGS: 29 18:17:01 -34.670759 0.3431 BFGS: 30 18:17:01 -34.689246 0.3230 BFGS: 31 18:17:01 -34.707095 0.2960 BFGS: 32 18:17:01 -34.723918 0.2617 BFGS: 33 18:17:01 -34.739189 0.2209 BFGS: 34 18:17:01 -34.752291 0.1757 BFGS: 35 18:17:01 -34.762709 0.1302 BFGS: 36 18:17:02 -34.770374 0.0907 BFGS: 37 18:17:02 -34.775929 0.0626 BFGS: 38 18:17:02 -34.780506 0.0475 BFGS: 39 18:17:02 -34.785245 0.0406 BFGS: 40 18:17:02 -34.790865 0.0653 BFGS: 41 18:17:02 -34.797820 0.0898 BFGS: 42 18:17:02 -34.806240 0.1090 BFGS: 43 18:17:02 -34.815913 0.1201 BFGS: 44 18:17:02 -34.826459 0.1229 BFGS: 45 18:17:02 -34.837429 0.1174 BFGS: 46 18:17:02 -34.848305 0.1035 BFGS: 47 18:17:02 -34.858491 0.0806 BFGS: 48 18:17:02 -34.867342 0.0725 BFGS: 49 18:17:02 -34.874184 0.0645 BFGS: 50 18:17:02 -34.878325 0.0494 BFGS: 51 18:17:02 -34.879329 0.0539 BFGS: 52 18:17:02 -34.879531 0.0366 BFGS: 53 18:17:02 -34.879706 0.0003 BFGS: 54 18:17:02 -34.879706 0.0000 BFGS: 55 18:17:02 -34.879706 0.0000 BFGS: 56 18:17:02 -34.879706 0.0000 Minimization converged after 56 steps. Maximum force component: 5.634542601153968e-31 eV/Angstrom Maximum stress component: 7.225346169409936e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.89837850e-34 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 3.05061385e-32 7.50000000e-01] [6.77372346e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.040482428061944, 1.5789915628713078e-36, -3.659214799210044e-32], [1.5044905824226214e-36, 4.040482428061944, 9.154856177381829e-17], [-2.477119181664065e-32, 2.499914166617463e-16, 5.7141050482914855]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.98027910e-32 2.72359013e-32 6.17106408e-49] [ 4.98027910e-32 -4.35774421e-32 -5.63454260e-31] [ 4.98027910e-32 -2.74304435e-32 -1.23255619e-31] [ 4.98027910e-32 4.35774421e-32 -4.04982749e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.78213068e-13 -4.78213068e-13 -7.22534617e-13 -7.04297346e-29 4.19141394e-45 -7.98156033e-62] energy per atom = -4.359963205125921 =============================================== 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.