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_001 ==== 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 16:35:09 -33.843289 1.379435 BFGS: 1 16:35:10 -33.884015 1.337067 BFGS: 2 16:35:10 -33.978196 1.225982 BFGS: 3 16:35:11 -34.059727 1.109264 BFGS: 4 16:35:11 -34.128605 0.987205 BFGS: 5 16:35:12 -34.184969 0.860284 BFGS: 6 16:35:12 -34.229159 0.729268 BFGS: 7 16:35:13 -34.261819 0.595389 BFGS: 8 16:35:13 -34.284077 0.460726 BFGS: 9 16:35:14 -34.297958 0.329088 BFGS: 10 16:35:14 -34.307271 0.398824 BFGS: 11 16:35:15 -34.317794 0.458547 BFGS: 12 16:35:15 -34.332122 0.487937 BFGS: 13 16:35:16 -34.350086 0.494667 BFGS: 14 16:35:16 -34.370805 0.485395 BFGS: 15 16:35:17 -34.393172 0.466032 BFGS: 16 16:35:17 -34.416031 0.442233 BFGS: 17 16:35:18 -34.438445 0.418940 BFGS: 18 16:35:19 -34.459911 0.399539 BFGS: 19 16:35:19 -34.480362 0.385536 BFGS: 20 16:35:20 -34.499994 0.376917 BFGS: 21 16:35:20 -34.519101 0.372726 BFGS: 22 16:35:21 -34.537969 0.371569 BFGS: 23 16:35:22 -34.556898 0.371599 BFGS: 24 16:35:23 -34.575898 0.371972 BFGS: 25 16:35:23 -34.594864 0.372123 BFGS: 26 16:35:24 -34.613866 0.370530 BFGS: 27 16:35:24 -34.632903 0.365894 BFGS: 28 16:35:25 -34.651912 0.357107 BFGS: 29 16:35:26 -34.670759 0.343146 BFGS: 30 16:35:27 -34.689246 0.323034 BFGS: 31 16:35:27 -34.707095 0.295996 BFGS: 32 16:35:28 -34.723918 0.261746 BFGS: 33 16:35:28 -34.739189 0.220918 BFGS: 34 16:35:29 -34.752291 0.175670 BFGS: 35 16:35:30 -34.762709 0.130239 BFGS: 36 16:35:30 -34.770374 0.090672 BFGS: 37 16:35:31 -34.775929 0.062580 BFGS: 38 16:35:31 -34.780506 0.047516 BFGS: 39 16:35:32 -34.785245 0.040572 BFGS: 40 16:35:32 -34.790865 0.065300 BFGS: 41 16:35:33 -34.797820 0.089757 BFGS: 42 16:35:33 -34.806240 0.108990 BFGS: 43 16:35:34 -34.815913 0.120085 BFGS: 44 16:35:34 -34.826459 0.122929 BFGS: 45 16:35:35 -34.837429 0.117442 BFGS: 46 16:35:35 -34.848305 0.103451 BFGS: 47 16:35:36 -34.858491 0.080574 BFGS: 48 16:35:36 -34.867342 0.072545 BFGS: 49 16:35:37 -34.874184 0.064498 BFGS: 50 16:35:38 -34.878325 0.049421 BFGS: 51 16:35:38 -34.879329 0.053910 BFGS: 52 16:35:39 -34.879531 0.036568 BFGS: 53 16:35:39 -34.879706 0.000255 BFGS: 54 16:35:40 -34.879706 0.000001 BFGS: 55 16:35:40 -34.879706 0.000000 BFGS: 56 16:35:41 -34.879706 0.000000 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.