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_NiCrFe__MO_912636107108_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 15:30:06 -33.837522 1.362300 BFGS: 1 15:30:06 -33.877908 1.319606 BFGS: 2 15:30:06 -33.972319 1.206135 BFGS: 3 15:30:06 -34.053726 1.086730 BFGS: 4 15:30:06 -34.122095 0.961654 BFGS: 5 15:30:06 -34.177537 0.831362 BFGS: 6 15:30:06 -34.220374 0.696611 BFGS: 7 15:30:06 -34.253523 0.684549 BFGS: 8 15:30:06 -34.279520 0.521858 BFGS: 9 15:30:06 -34.294059 0.331371 BFGS: 10 15:30:06 -34.302576 0.397374 BFGS: 11 15:30:06 -34.314756 0.451930 BFGS: 12 15:30:06 -34.329444 0.481810 BFGS: 13 15:30:06 -34.346846 0.492160 BFGS: 14 15:30:06 -34.366538 0.487862 BFGS: 15 15:30:06 -34.387808 0.473538 BFGS: 16 15:30:06 -34.409817 0.453737 BFGS: 17 15:30:06 -34.431779 0.432739 BFGS: 18 15:30:06 -34.453147 0.413953 BFGS: 19 15:30:06 -34.473708 0.399409 BFGS: 20 15:30:06 -34.493517 0.389721 BFGS: 21 15:30:07 -34.512781 0.384439 BFGS: 22 15:30:07 -34.530602 0.387486 BFGS: 23 15:30:07 -34.549739 0.386317 BFGS: 24 15:30:07 -34.568743 0.386586 BFGS: 25 15:30:07 -34.587779 0.386615 BFGS: 26 15:30:07 -34.607647 0.381799 BFGS: 27 15:30:07 -34.628031 0.372122 BFGS: 28 15:30:07 -34.648876 0.356189 BFGS: 29 15:30:07 -34.669780 0.333780 BFGS: 30 15:30:07 -34.690326 0.304317 BFGS: 31 15:30:07 -34.709890 0.268069 BFGS: 32 15:30:07 -34.727663 0.226669 BFGS: 33 15:30:07 -34.742873 0.183024 BFGS: 34 15:30:07 -34.755028 0.141136 BFGS: 35 15:30:07 -34.764138 0.105205 BFGS: 36 15:30:07 -34.770731 0.078694 BFGS: 37 15:30:07 -34.775658 0.063266 BFGS: 38 15:30:07 -34.779816 0.058615 BFGS: 39 15:30:07 -34.783987 0.062532 BFGS: 40 15:30:07 -34.789192 0.064642 BFGS: 41 15:30:07 -34.795644 0.069657 BFGS: 42 15:30:07 -34.803539 0.076534 BFGS: 43 15:30:07 -34.812753 0.083530 BFGS: 44 15:30:07 -34.822961 0.087795 BFGS: 45 15:30:07 -34.833518 0.086920 BFGS: 46 15:30:07 -34.843599 0.082331 BFGS: 47 15:30:07 -34.852778 0.074130 BFGS: 48 15:30:07 -34.860833 0.068933 BFGS: 49 15:30:07 -34.868499 0.071027 BFGS: 50 15:30:07 -34.874391 0.033851 BFGS: 51 15:30:07 -34.875715 0.007423 BFGS: 52 15:30:07 -34.875738 0.002620 BFGS: 53 15:30:07 -34.875739 0.000340 BFGS: 54 15:30:07 -34.875739 0.000011 BFGS: 55 15:30:07 -34.875739 0.000001 BFGS: 56 15:30:07 -34.875739 0.000000 BFGS: 57 15:30:08 -34.875739 0.000000 Minimization converged after 57 steps. Maximum force component: 2.3330933210772603e-31 eV/Angstrom Maximum stress component: 8.570142217256323e-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] [1.16595975e-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 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.08902101e-34]] cellpar = Cell([[4.040552611536457, -2.4676646260892918e-36, -8.664680174786694e-32], [-2.2988412168412613e-36, 4.040552611536457, -2.2368305160886882e-17], [3.339581665951562e-33, 5.137893789934199e-18, 5.714204302687758]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.75090978e-33 -7.78182127e-34 -7.04330059e-32] [ 3.89091063e-34 4.37727446e-34 1.76082515e-32] [-9.72727658e-34 1.94545532e-34 -9.68453831e-32] [ 1.16727319e-33 -7.78182127e-34 -2.33309332e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 8.57014222e-12 8.57014222e-12 6.63668417e-12 3.05200782e-28 -3.33659848e-35 -1.53439965e-51] energy per atom = -4.359467404686332 =============================================== 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.