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 16:55:43 -33.843289 1.379435 BFGS: 1 16:55:43 -33.884015 1.337067 BFGS: 2 16:55:43 -33.978196 1.225982 BFGS: 3 16:55:43 -34.059727 1.109264 BFGS: 4 16:55:44 -34.128605 0.987205 BFGS: 5 16:55:44 -34.184969 0.860284 BFGS: 6 16:55:44 -34.229159 0.729268 BFGS: 7 16:55:44 -34.261819 0.595389 BFGS: 8 16:55:44 -34.284077 0.460726 BFGS: 9 16:55:44 -34.297958 0.329088 BFGS: 10 16:55:45 -34.307271 0.398824 BFGS: 11 16:55:45 -34.317794 0.458547 BFGS: 12 16:55:45 -34.332122 0.487937 BFGS: 13 16:55:45 -34.350086 0.494667 BFGS: 14 16:55:45 -34.370805 0.485395 BFGS: 15 16:55:45 -34.393172 0.466032 BFGS: 16 16:55:45 -34.416031 0.442233 BFGS: 17 16:55:45 -34.438445 0.418940 BFGS: 18 16:55:46 -34.459911 0.399539 BFGS: 19 16:55:46 -34.480362 0.385536 BFGS: 20 16:55:46 -34.499994 0.376917 BFGS: 21 16:55:46 -34.519101 0.372726 BFGS: 22 16:55:46 -34.537969 0.371569 BFGS: 23 16:55:46 -34.556898 0.371599 BFGS: 24 16:55:46 -34.575898 0.371972 BFGS: 25 16:55:46 -34.594864 0.372123 BFGS: 26 16:55:47 -34.613866 0.370530 BFGS: 27 16:55:47 -34.632903 0.365894 BFGS: 28 16:55:47 -34.651912 0.357107 BFGS: 29 16:55:47 -34.670759 0.343146 BFGS: 30 16:55:48 -34.689246 0.323034 BFGS: 31 16:55:48 -34.707095 0.295996 BFGS: 32 16:55:48 -34.723918 0.261746 BFGS: 33 16:55:48 -34.739189 0.220918 BFGS: 34 16:55:48 -34.752291 0.175670 BFGS: 35 16:55:48 -34.762709 0.130239 BFGS: 36 16:55:48 -34.770374 0.090672 BFGS: 37 16:55:48 -34.775929 0.062580 BFGS: 38 16:55:48 -34.780506 0.047516 BFGS: 39 16:55:48 -34.785245 0.040572 BFGS: 40 16:55:49 -34.790865 0.065300 BFGS: 41 16:55:49 -34.797820 0.089757 BFGS: 42 16:55:49 -34.806240 0.108990 BFGS: 43 16:55:49 -34.815913 0.120085 BFGS: 44 16:55:49 -34.826459 0.122929 BFGS: 45 16:55:49 -34.837429 0.117442 BFGS: 46 16:55:49 -34.848305 0.103451 BFGS: 47 16:55:49 -34.858491 0.080574 BFGS: 48 16:55:49 -34.867342 0.072545 BFGS: 49 16:55:49 -34.874184 0.064498 BFGS: 50 16:55:49 -34.878325 0.049421 BFGS: 51 16:55:49 -34.879329 0.053910 BFGS: 52 16:55:50 -34.879531 0.036568 BFGS: 53 16:55:50 -34.879706 0.000255 BFGS: 54 16:55:50 -34.879706 0.000001 BFGS: 55 16:55:50 -34.879706 0.000000 BFGS: 56 16:55:50 -34.879706 0.000000 Minimization converged after 56 steps. Maximum force component: 3.6976685820072922e-31 eV/Angstrom Maximum stress component: 7.222775481731065e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [1.29418956e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.35474469e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.61783230e-33]] cellpar = Cell([[4.040482428061944, 3.781106915314671e-36, 5.36208066074438e-32], [5.4726909113572314e-36, 4.040482428061945, 5.0335735859924786e-17], [-2.732599464317995e-32, 1.3724219428444063e-16, 5.714105048291486]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51554165e-63 -1.05830931e-31 -3.16943021e-31] [ 1.68358852e-64 -3.73520933e-32 -3.52158913e-32] [ 2.52546710e-64 -4.98027910e-32 -5.28238369e-32] [ 1.76821484e-63 -6.22534888e-32 -3.69766858e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.77881318e-13 -4.77881318e-13 -7.22277548e-13 -2.49522666e-28 -1.66835719e-35 -5.10731485e-51] 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.