element(s): ['Cr', 'Fe'] 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: ['4.2585', '1.7126923'] model name: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:30:06 -28.057719 2.647774 BFGS: 1 15:30:06 -28.351710 2.596977 BFGS: 2 15:30:06 -28.731544 2.521308 BFGS: 3 15:30:06 -29.100051 2.435305 BFGS: 4 15:30:06 -29.455724 2.338227 BFGS: 5 15:30:06 -29.796948 2.229279 BFGS: 6 15:30:06 -30.121987 2.119576 BFGS: 7 15:30:06 -30.428974 1.999995 BFGS: 8 15:30:06 -30.714960 1.868034 BFGS: 9 15:30:06 -30.977382 1.723306 BFGS: 10 15:30:06 -31.214119 1.565290 BFGS: 11 15:30:06 -31.425433 1.389303 BFGS: 12 15:30:06 -31.607452 1.198047 BFGS: 13 15:30:06 -31.755137 0.995517 BFGS: 14 15:30:06 -31.867745 0.780266 BFGS: 15 15:30:06 -31.944243 0.552574 BFGS: 16 15:30:06 -31.983826 0.316328 BFGS: 17 15:30:06 -31.990699 0.168458 BFGS: 18 15:30:06 -31.991490 0.172587 BFGS: 19 15:30:06 -32.008341 0.253941 BFGS: 20 15:30:06 -32.030218 0.333773 BFGS: 21 15:30:06 -32.057392 0.413163 BFGS: 22 15:30:06 -32.089863 0.490086 BFGS: 23 15:30:06 -32.127423 0.561735 BFGS: 24 15:30:06 -32.169641 0.624878 BFGS: 25 15:30:06 -32.215851 0.676097 BFGS: 26 15:30:06 -32.265144 0.711952 BFGS: 27 15:30:06 -32.316417 0.729367 BFGS: 28 15:30:06 -32.368427 0.725862 BFGS: 29 15:30:06 -32.419833 0.699703 BFGS: 30 15:30:06 -32.469205 0.649851 BFGS: 31 15:30:06 -32.515043 0.575972 BFGS: 32 15:30:06 -32.555660 0.479081 BFGS: 33 15:30:06 -32.588527 0.357819 BFGS: 34 15:30:06 -32.612044 0.216578 BFGS: 35 15:30:06 -32.624286 0.060165 BFGS: 36 15:30:06 -32.625546 0.005147 BFGS: 37 15:30:06 -32.625549 0.000216 BFGS: 38 15:30:06 -32.625549 0.000004 BFGS: 39 15:30:06 -32.625549 0.000000 BFGS: 40 15:30:06 -32.625549 0.000000 Minimization converged after 40 steps. Maximum force component: 5.672948585823811e-31 eV/Angstrom Maximum stress component: 3.930097042636096e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] 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 0.00000000e+00 2.50000000e-01] [1.51942135e-33 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 0.00000000e+00]] cellpar = Cell([[4.0680230318914825, -1.355078934445855e-36, -4.5296783161956e-32], [-2.567619094762549e-36, 4.068023031891482, -2.513027060092352e-18], [2.2444955795603154e-32, 1.1419191607718603e-17, 5.7530533439067515]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.14982665e-64 -7.83472737e-34 -1.06367786e-31] [ 2.21324550e-63 -3.13389095e-33 5.67294859e-31] [-1.24494997e-63 7.83472737e-34 -3.19103358e-31] [-1.86742620e-63 3.13389095e-33 -4.78655037e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.59035077e-12 -1.59035077e-12 3.93009704e-11 -2.37788962e-26 -1.31667522e-34 7.91451443e-50] energy per atom = -4.078193683298061 =============================================== 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.