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_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 16:35:03 -33.837522 1.362300 BFGS: 1 16:35:03 -33.877908 1.319606 BFGS: 2 16:35:03 -33.972319 1.206135 BFGS: 3 16:35:03 -34.053726 1.086730 BFGS: 4 16:35:03 -34.122095 0.961654 BFGS: 5 16:35:03 -34.177537 0.831362 BFGS: 6 16:35:03 -34.220374 0.696611 BFGS: 7 16:35:04 -34.253523 0.684549 BFGS: 8 16:35:04 -34.279520 0.521858 BFGS: 9 16:35:04 -34.294059 0.331371 BFGS: 10 16:35:04 -34.302576 0.397374 BFGS: 11 16:35:04 -34.314756 0.451930 BFGS: 12 16:35:04 -34.329444 0.481810 BFGS: 13 16:35:05 -34.346846 0.492160 BFGS: 14 16:35:05 -34.366538 0.487862 BFGS: 15 16:35:05 -34.387808 0.473538 BFGS: 16 16:35:05 -34.409817 0.453737 BFGS: 17 16:35:05 -34.431779 0.432739 BFGS: 18 16:35:06 -34.453147 0.413953 BFGS: 19 16:35:06 -34.473708 0.399409 BFGS: 20 16:35:06 -34.493517 0.389721 BFGS: 21 16:35:06 -34.512781 0.384439 BFGS: 22 16:35:06 -34.530602 0.387486 BFGS: 23 16:35:06 -34.549739 0.386317 BFGS: 24 16:35:06 -34.568743 0.386586 BFGS: 25 16:35:06 -34.587779 0.386615 BFGS: 26 16:35:06 -34.607647 0.381799 BFGS: 27 16:35:06 -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 16:35:07 -34.727663 0.226669 BFGS: 33 16:35:07 -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 16:35:07 -34.783987 0.062532 BFGS: 40 16:35:07 -34.789192 0.064642 BFGS: 41 16:35:07 -34.795644 0.069657 BFGS: 42 16:35:07 -34.803539 0.076534 BFGS: 43 16:35:07 -34.812753 0.083530 BFGS: 44 16:35:07 -34.822961 0.087795 BFGS: 45 16:35:07 -34.833518 0.086920 BFGS: 46 16:35:07 -34.843599 0.082331 BFGS: 47 16:35:07 -34.852778 0.074130 BFGS: 48 16:35:07 -34.860833 0.068933 BFGS: 49 16:35:07 -34.868499 0.071027 BFGS: 50 16:35:07 -34.874391 0.033851 BFGS: 51 16:35:07 -34.875715 0.007423 BFGS: 52 16:35:07 -34.875738 0.002620 BFGS: 53 16:35:07 -34.875739 0.000340 BFGS: 54 16:35:07 -34.875739 0.000011 BFGS: 55 16:35:08 -34.875739 0.000001 BFGS: 56 16:35:08 -34.875739 0.000000 BFGS: 57 16:35:08 -34.875739 0.000000 Minimization converged after 57 steps. Maximum force component: 2.39472220125666e-30 eV/Angstrom Maximum stress component: 8.570042548795948e-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] [7.86263064e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.81320107e-33 2.50000000e-01] [1.55423930e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 9.15168258e-33 7.50000000e-01] [0.00000000e+00 7.62640215e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.02225525e-34]] cellpar = Cell([[4.040552611536457, -3.27508073128231e-36, 2.4720521260968027e-32], [-2.131696815900447e-36, 4.040552611536456, -6.436708606507039e-18], [-1.67094460526977e-32, -5.5056272576997453e-17, 5.714204302687759]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.53111613e-63 -1.49296610e-47 1.54952613e-30] [ 7.00263402e-63 2.30731124e-47 -2.39472220e-30] [-3.65578688e-63 -1.20455219e-47 1.25018586e-30] [ 1.33873886e-63 4.41103620e-48 -4.57814538e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 8.57004255e-12 8.57004255e-12 6.63668655e-12 -7.64989681e-28 -2.66927878e-34 9.60954869e-50] energy per atom = -4.359467404686333 =============================================== 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.