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_WuLeeSu_2017_NiFe__MO_321233176498_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 16:35:01 -33.837522 1.362300 BFGS: 1 16:35:01 -33.877908 1.319606 BFGS: 2 16:35:01 -33.972319 1.206135 BFGS: 3 16:35:02 -34.053726 1.086730 BFGS: 4 16:35:02 -34.122095 0.961654 BFGS: 5 16:35:02 -34.177537 0.831362 BFGS: 6 16:35:02 -34.220374 0.696611 BFGS: 7 16:35:02 -34.253523 0.684549 BFGS: 8 16:35:02 -34.279520 0.521858 BFGS: 9 16:35:02 -34.294059 0.331371 BFGS: 10 16:35:03 -34.302576 0.397374 BFGS: 11 16:35:03 -34.314756 0.451930 BFGS: 12 16:35:03 -34.329444 0.481810 BFGS: 13 16:35:03 -34.346846 0.492160 BFGS: 14 16:35:03 -34.366538 0.487862 BFGS: 15 16:35:03 -34.387808 0.473538 BFGS: 16 16:35:04 -34.409817 0.453737 BFGS: 17 16:35:04 -34.431779 0.432739 BFGS: 18 16:35:04 -34.453147 0.413953 BFGS: 19 16:35:04 -34.473708 0.399409 BFGS: 20 16:35:04 -34.493517 0.389721 BFGS: 21 16:35:04 -34.512781 0.384439 BFGS: 22 16:35:04 -34.530602 0.387486 BFGS: 23 16:35:05 -34.549739 0.386317 BFGS: 24 16:35:05 -34.568743 0.386586 BFGS: 25 16:35:05 -34.587779 0.386615 BFGS: 26 16:35:05 -34.607647 0.381799 BFGS: 27 16:35:05 -34.628031 0.372122 BFGS: 28 16:35:06 -34.648876 0.356189 BFGS: 29 16:35:06 -34.669780 0.333780 BFGS: 30 16:35:06 -34.690326 0.304317 BFGS: 31 16:35:06 -34.709890 0.268069 BFGS: 32 16:35:06 -34.727663 0.226669 BFGS: 33 16:35:06 -34.742873 0.183024 BFGS: 34 16:35:07 -34.755028 0.141136 BFGS: 35 16:35:07 -34.764138 0.105205 BFGS: 36 16:35:07 -34.770731 0.078694 BFGS: 37 16:35:07 -34.775658 0.063266 BFGS: 38 16:35:07 -34.779816 0.058615 BFGS: 39 16:35:08 -34.783987 0.062532 BFGS: 40 16:35:08 -34.789192 0.064642 BFGS: 41 16:35:08 -34.795644 0.069657 BFGS: 42 16:35:08 -34.803539 0.076534 BFGS: 43 16:35:08 -34.812753 0.083530 BFGS: 44 16:35:09 -34.822961 0.087795 BFGS: 45 16:35:09 -34.833518 0.086920 BFGS: 46 16:35:09 -34.843599 0.082331 BFGS: 47 16:35:09 -34.852778 0.074130 BFGS: 48 16:35:09 -34.860833 0.068933 BFGS: 49 16:35:10 -34.868499 0.071027 BFGS: 50 16:35:10 -34.874391 0.033851 BFGS: 51 16:35:10 -34.875715 0.007423 BFGS: 52 16:35:10 -34.875738 0.002620 BFGS: 53 16:35:10 -34.875739 0.000340 BFGS: 54 16:35:10 -34.875739 0.000011 BFGS: 55 16:35:11 -34.875739 0.000001 BFGS: 56 16:35:11 -34.875739 0.000000 BFGS: 57 16:35:11 -34.875739 0.000000 Minimization converged after 57 steps. Maximum force component: 5.282475443948515e-32 eV/Angstrom Maximum stress component: 8.569688502623253e-12 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] [2.02752241e-33 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 2.44044869e-32 7.50000000e-01] [4.23350363e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.23560840e-33]] cellpar = Cell([[4.040552611536456, -2.7631162896670493e-36, -1.249082751616517e-32], [8.06927420639245e-37, 4.040552611536456, 9.500592368552259e-17], [5.5409341075143146e-33, 1.5271779046114013e-16, 5.714204302687759]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.12236637e-65 3.50181957e-33 5.28247544e-32] [-3.41475551e-65 5.44727489e-33 -3.52165030e-32] [-1.28065181e-65 -3.89091063e-33 -1.32061886e-32] [-1.06843391e-69 -5.35000212e-33 -1.25795143e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 8.56968850e-12 8.56968850e-12 6.63641997e-12 -3.25263373e-27 2.66927878e-34 -1.40111723e-49] energy per atom = -4.359467404686331 =============================================== 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.