element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oI28_74_ace_hi Parameter names: ['a', 'b/a', 'c/a', 'z3', 'y4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0373', '1.0079837', '1.427244', '0.63042091', '0.50535252', '0.76159956', '0.26606879', '0.50043523'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.25 0.61957909] [0.24464748 0.25 0.01159956] [0. 0.01606879 0.25043523]] spacegroup = 74 cell = [[6.0855, 0, 0], [0, 6.0373, 0], [0, 0, 8.6167]] ========================================= Step Time Energy fmax BFGS: 0 10:09:25 -130.789283 1.045089 BFGS: 1 10:09:26 -131.001393 0.888499 BFGS: 2 10:09:33 -131.485685 0.416286 BFGS: 3 10:09:33 -131.632197 0.158485 BFGS: 4 10:09:33 -131.637663 0.143311 BFGS: 5 10:09:33 -131.655676 0.090968 BFGS: 6 10:09:33 -131.662119 0.077033 BFGS: 7 10:09:33 -131.664314 0.073924 BFGS: 8 10:09:33 -131.664799 0.065000 BFGS: 9 10:09:33 -131.665563 0.041639 BFGS: 10 10:09:33 -131.666268 0.030042 BFGS: 11 10:09:33 -131.666694 0.024851 BFGS: 12 10:09:33 -131.666861 0.023041 BFGS: 13 10:09:33 -131.666985 0.021884 BFGS: 14 10:09:33 -131.667140 0.020858 BFGS: 15 10:09:33 -131.667260 0.020472 BFGS: 16 10:09:33 -131.667317 0.020588 BFGS: 17 10:09:33 -131.667349 0.020624 BFGS: 18 10:09:33 -131.667406 0.020246 BFGS: 19 10:09:33 -131.667529 0.018588 BFGS: 20 10:09:33 -131.667757 0.017084 BFGS: 21 10:09:33 -131.668038 0.015569 BFGS: 22 10:09:33 -131.668211 0.020029 BFGS: 23 10:09:33 -131.668257 0.021002 BFGS: 24 10:09:33 -131.668269 0.020667 BFGS: 25 10:09:33 -131.668286 0.019960 BFGS: 26 10:09:33 -131.668327 0.018388 BFGS: 27 10:09:33 -131.668409 0.015544 BFGS: 28 10:09:33 -131.668538 0.013941 BFGS: 29 10:09:33 -131.668681 0.014964 BFGS: 30 10:09:33 -131.668801 0.017433 BFGS: 31 10:09:33 -131.668916 0.017688 BFGS: 32 10:09:33 -131.669069 0.015310 BFGS: 33 10:09:33 -131.669253 0.009850 BFGS: 34 10:09:33 -131.669373 0.006093 BFGS: 35 10:09:33 -131.669405 0.001864 BFGS: 36 10:09:33 -131.669407 0.000717 BFGS: 37 10:09:33 -131.669407 0.000792 BFGS: 38 10:09:33 -131.669407 0.000802 BFGS: 39 10:09:33 -131.669408 0.000830 BFGS: 40 10:09:33 -131.669408 0.000863 BFGS: 41 10:09:33 -131.669408 0.000991 BFGS: 42 10:09:33 -131.669409 0.001039 BFGS: 43 10:09:33 -131.669411 0.001070 BFGS: 44 10:09:33 -131.669412 0.000640 BFGS: 45 10:09:33 -131.669412 0.000162 BFGS: 46 10:09:33 -131.669412 0.000009 BFGS: 47 10:09:33 -131.669412 0.000001 BFGS: 48 10:09:33 -131.669412 0.000000 BFGS: 49 10:09:33 -131.669412 0.000000 Minimization converged after 49 steps. Maximum force component: 2.0191431950427065e-09 eV/Angstrom Maximum stress component: 9.259987120695859e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [0.00000000e+00 7.35575853e-17 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.38851125e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [6.88749671e-54 2.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [2.26317541e-01 2.50000000e-01 1.18412294e-02] [7.73682459e-01 2.50000000e-01 1.18412294e-02] [7.73682459e-01 7.50000000e-01 9.88158771e-01] [2.26317541e-01 7.50000000e-01 9.88158771e-01] [7.26317541e-01 7.50000000e-01 5.11841229e-01] [2.73682459e-01 7.50000000e-01 5.11841229e-01] [2.73682459e-01 2.50000000e-01 4.88158771e-01] [7.26317541e-01 2.50000000e-01 4.88158771e-01] [0.00000000e+00 2.36824590e-02 2.38158771e-01] [2.04782894e-38 4.76317541e-01 2.38158771e-01] [0.00000000e+00 5.23682459e-01 7.61841229e-01] [1.46008176e-38 9.76317541e-01 7.61841229e-01] [5.00000000e-01 5.23682459e-01 7.38158771e-01] [5.00000000e-01 9.76317541e-01 7.38158771e-01] [5.00000000e-01 2.36824590e-02 2.61841229e-01] [5.00000000e-01 4.76317541e-01 2.61841229e-01]] cellpar = Cell([[6.063443712662856, -2.4889509453265647e-37, 0.0], [1.0428225472673527e-36, 6.0634437125192635, 0.0], [0.0, 0.0, 8.575004331113556]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.42689015e-68 3.73688570e-31 -4.22780355e-31] [-3.85613409e-68 -2.24213142e-31 -2.11390177e-31] [ 5.78420113e-68 3.36319713e-31 0.00000000e+00] [-3.21344507e-68 -1.86844285e-31 2.11390177e-31] [ 3.21344507e-69 1.86844285e-32 1.02748948e-10] [ 0.00000000e+00 0.00000000e+00 -1.02748948e-10] [ 0.00000000e+00 0.00000000e+00 1.02748948e-10] [ 0.00000000e+00 0.00000000e+00 -1.02748948e-10] [ 1.33971397e-09 -5.49932102e-47 2.01914320e-09] [-1.33971397e-09 5.49932102e-47 2.01914320e-09] [-1.33971397e-09 3.73688570e-32 -2.01914320e-09] [ 1.33971397e-09 -1.86844285e-32 -2.01914320e-09] [ 1.33971397e-09 -5.49932102e-47 2.01914320e-09] [-1.33971397e-09 1.86844285e-32 2.01914320e-09] [-1.33971397e-09 1.86844285e-32 -2.01914320e-09] [ 1.33971397e-09 -1.86844285e-32 -2.01914320e-09] [ 7.47377140e-32 -1.07198559e-09 -1.28668300e-09] [ 1.84365650e-46 1.07198559e-09 -1.28668300e-09] [ 3.73688570e-32 -1.07198559e-09 1.28668300e-09] [-3.73688570e-32 1.07198559e-09 1.28668300e-09] [ 3.73688570e-32 -1.07198559e-09 -1.28668300e-09] [ 1.84365650e-46 1.07198559e-09 -1.28668300e-09] [-1.84365650e-46 -1.07198559e-09 1.28668300e-09] [-7.47377140e-32 1.07198559e-09 1.28668300e-09]] stress = [-1.53502123e-11 -2.42713435e-11 9.25998712e-11 0.00000000e+00 0.00000000e+00 3.35260014e-34] energy per atom = -4.702479014171823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oI28_74_ace_hi, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.