element(s): ['Fe', 'Nb'] 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: ['3.7222', '2.3587932'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.7222, 0, 0], [0, 3.7222, 0], [0, 0, 8.7799]] ========================================= Step Time Energy fmax BFGS: 0 15:45:32 -52.407203 1.5620 BFGS: 1 15:45:32 -52.475124 1.4238 BFGS: 2 15:45:32 -52.603639 1.1297 BFGS: 3 15:45:32 -52.702320 0.8549 BFGS: 4 15:45:32 -52.774510 0.5994 BFGS: 5 15:45:32 -52.823915 0.5272 BFGS: 6 15:45:32 -52.855098 0.6684 BFGS: 7 15:45:32 -52.874822 0.7796 BFGS: 8 15:45:32 -52.891679 0.8284 BFGS: 9 15:45:32 -52.916506 0.8330 BFGS: 10 15:45:32 -52.941293 0.8023 BFGS: 11 15:45:32 -52.966174 0.7513 BFGS: 12 15:45:32 -52.990445 0.6871 BFGS: 13 15:45:32 -53.013313 0.6138 BFGS: 14 15:45:32 -53.034078 0.5343 BFGS: 15 15:45:32 -53.052215 0.4514 BFGS: 16 15:45:32 -53.067393 0.3671 BFGS: 17 15:45:32 -53.079476 0.2835 BFGS: 18 15:45:32 -53.088511 0.2030 BFGS: 19 15:45:32 -53.094722 0.1278 BFGS: 20 15:45:32 -53.098511 0.0613 BFGS: 21 15:45:32 -53.100480 0.0210 BFGS: 22 15:45:32 -53.101435 0.0383 BFGS: 23 15:45:32 -53.102160 0.0417 BFGS: 24 15:45:32 -53.103115 0.0428 BFGS: 25 15:45:32 -53.104686 0.0446 BFGS: 26 15:45:32 -53.107472 0.0468 BFGS: 27 15:45:32 -53.112015 0.0523 BFGS: 28 15:45:32 -53.118845 0.0836 BFGS: 29 15:45:32 -53.128422 0.1250 BFGS: 30 15:45:32 -53.141130 0.1685 BFGS: 31 15:45:32 -53.157291 0.2136 BFGS: 32 15:45:32 -53.177165 0.2602 BFGS: 33 15:45:32 -53.200950 0.3077 BFGS: 34 15:45:32 -53.228774 0.3554 BFGS: 35 15:45:32 -53.260685 0.4023 BFGS: 36 15:45:32 -53.296645 0.4471 BFGS: 37 15:45:32 -53.336523 0.4886 BFGS: 38 15:45:32 -53.380084 0.5251 BFGS: 39 15:45:32 -53.426990 0.5552 BFGS: 40 15:45:32 -53.476790 0.5770 BFGS: 41 15:45:32 -53.528921 0.5889 BFGS: 42 15:45:32 -53.582714 0.5901 BFGS: 43 15:45:32 -53.637368 0.5782 BFGS: 44 15:45:32 -53.691926 0.5513 BFGS: 45 15:45:32 -53.745390 0.5092 BFGS: 46 15:45:32 -53.796638 0.4515 BFGS: 47 15:45:32 -53.844425 0.3787 BFGS: 48 15:45:32 -53.887372 0.3140 BFGS: 49 15:45:32 -53.923947 0.2660 BFGS: 50 15:45:32 -53.952398 0.2029 BFGS: 51 15:45:32 -53.970337 0.1213 BFGS: 52 15:45:32 -53.975626 0.0738 BFGS: 53 15:45:32 -53.975950 0.0397 BFGS: 54 15:45:32 -53.976079 0.0002 BFGS: 55 15:45:32 -53.976079 0.0000 BFGS: 56 15:45:32 -53.976079 0.0000 Minimization converged after 56 steps. Maximum force component: 2.6616374338519307e-30 eV/Angstrom Maximum stress component: 1.5725626242792918e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb'] 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 2.74464347e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.48928695e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.88151203e-33]] cellpar = Cell([[4.490911755293707, 2.451173530308208e-37, 4.7012060620165994e-32], [3.2096181512130535e-36, 4.490911755293706, 1.1716966326114292e-16], [-7.4059210190233825e-34, 3.027151797524852e-16, 6.351108311740846]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.82570049e-64 7.46250534e-47 1.56566908e-30] [ 5.53547611e-32 1.26862591e-46 2.66163743e-30] [ 5.53547611e-32 1.11937580e-47 2.34850362e-31] [ 5.53547611e-32 -3.73125267e-47 -7.82834539e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.57256262e-12 1.57256262e-12 -6.22517523e-13 2.52738234e-28 -4.32151892e-34 1.75450375e-49] energy per atom = -6.747009876627997 =============================================== 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.