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_001 ==== 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 16:27:35 -52.407203 1.562009 BFGS: 1 16:27:35 -52.475124 1.423831 BFGS: 2 16:27:35 -52.603639 1.129657 BFGS: 3 16:27:36 -52.702320 0.854872 BFGS: 4 16:27:36 -52.774510 0.599444 BFGS: 5 16:27:36 -52.823915 0.527157 BFGS: 6 16:27:36 -52.855098 0.668397 BFGS: 7 16:27:37 -52.874822 0.779591 BFGS: 8 16:27:37 -52.891679 0.828436 BFGS: 9 16:27:37 -52.916506 0.833003 BFGS: 10 16:27:37 -52.941293 0.802256 BFGS: 11 16:27:38 -52.966174 0.751334 BFGS: 12 16:27:38 -52.990445 0.687114 BFGS: 13 16:27:38 -53.013313 0.613761 BFGS: 14 16:27:38 -53.034078 0.534343 BFGS: 15 16:27:38 -53.052215 0.451374 BFGS: 16 16:27:39 -53.067393 0.367069 BFGS: 17 16:27:39 -53.079476 0.283537 BFGS: 18 16:27:39 -53.088511 0.202961 BFGS: 19 16:27:39 -53.094722 0.127831 BFGS: 20 16:27:40 -53.098511 0.061304 BFGS: 21 16:27:40 -53.100480 0.021048 BFGS: 22 16:27:40 -53.101435 0.038311 BFGS: 23 16:27:40 -53.102160 0.041714 BFGS: 24 16:27:40 -53.103115 0.042826 BFGS: 25 16:27:41 -53.104686 0.044611 BFGS: 26 16:27:41 -53.107472 0.046804 BFGS: 27 16:27:41 -53.112015 0.052342 BFGS: 28 16:27:41 -53.118845 0.083618 BFGS: 29 16:27:42 -53.128422 0.125022 BFGS: 30 16:27:42 -53.141130 0.168458 BFGS: 31 16:27:42 -53.157291 0.213615 BFGS: 32 16:27:42 -53.177165 0.260192 BFGS: 33 16:27:42 -53.200950 0.307693 BFGS: 34 16:27:42 -53.228774 0.355377 BFGS: 35 16:27:43 -53.260685 0.402254 BFGS: 36 16:27:43 -53.296645 0.447118 BFGS: 37 16:27:43 -53.336523 0.488588 BFGS: 38 16:27:43 -53.380084 0.525138 BFGS: 39 16:27:43 -53.426990 0.555150 BFGS: 40 16:27:44 -53.476790 0.576959 BFGS: 41 16:27:44 -53.528921 0.588907 BFGS: 42 16:27:44 -53.582714 0.590117 BFGS: 43 16:27:44 -53.637368 0.578184 BFGS: 44 16:27:44 -53.691926 0.551350 BFGS: 45 16:27:45 -53.745390 0.509166 BFGS: 46 16:27:45 -53.796638 0.451492 BFGS: 47 16:27:45 -53.844425 0.378661 BFGS: 48 16:27:45 -53.887372 0.314041 BFGS: 49 16:27:45 -53.923947 0.265976 BFGS: 50 16:27:45 -53.952398 0.202941 BFGS: 51 16:27:46 -53.970337 0.121297 BFGS: 52 16:27:46 -53.975626 0.073835 BFGS: 53 16:27:46 -53.975950 0.039723 BFGS: 54 16:27:46 -53.976079 0.000209 BFGS: 55 16:27:46 -53.976079 0.000001 BFGS: 56 16:27:47 -53.976079 0.000000 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.