element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8526', '3.2612704', '2.4208091', '0.2525892', '0.90672289', '0.36062205', '0.93798884'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.2525892 0.25 ] [0. 0.90672289 0.25 ] [0. 0.36062205 0.93798884]] spacegroup = 63 cell = [[2.8526, 0, 0], [0, 9.3031, 0], [0, 0, 6.9056]] ========================================= Step Time Energy fmax BFGS: 0 14:54:46 -93.414192 1.030210 BFGS: 1 14:54:46 -93.608356 0.938199 BFGS: 2 14:54:46 -94.049847 0.661632 BFGS: 3 14:54:46 -94.277775 0.575309 BFGS: 4 14:54:46 -94.382920 0.556793 BFGS: 5 14:54:46 -94.443686 0.485764 BFGS: 6 14:54:46 -94.546607 0.328315 BFGS: 7 14:54:46 -94.600417 0.297712 BFGS: 8 14:54:46 -94.623702 0.238031 BFGS: 9 14:54:46 -94.649520 0.311222 BFGS: 10 14:54:46 -94.671786 0.294876 BFGS: 11 14:54:46 -94.703035 0.160691 BFGS: 12 14:54:46 -94.714045 0.149804 BFGS: 13 14:54:46 -94.716003 0.148457 BFGS: 14 14:54:46 -94.718396 0.143892 BFGS: 15 14:54:46 -94.723674 0.127486 BFGS: 16 14:54:46 -94.730685 0.106355 BFGS: 17 14:54:46 -94.736461 0.116277 BFGS: 18 14:54:46 -94.738701 0.125571 BFGS: 19 14:54:46 -94.739637 0.123805 BFGS: 20 14:54:46 -94.741099 0.121612 BFGS: 21 14:54:46 -94.743268 0.119575 BFGS: 22 14:54:46 -94.746580 0.114003 BFGS: 23 14:54:46 -94.749901 0.105960 BFGS: 24 14:54:46 -94.751414 0.100221 BFGS: 25 14:54:46 -94.752222 0.095893 BFGS: 26 14:54:46 -94.753138 0.090302 BFGS: 27 14:54:46 -94.755163 0.078343 BFGS: 28 14:54:47 -94.758834 0.078575 BFGS: 29 14:54:47 -94.762457 0.075856 BFGS: 30 14:54:47 -94.766163 0.069987 BFGS: 31 14:54:47 -94.769817 0.063178 BFGS: 32 14:54:47 -94.773126 0.058234 BFGS: 33 14:54:47 -94.776171 0.052005 BFGS: 34 14:54:47 -94.778889 0.044598 BFGS: 35 14:54:47 -94.781186 0.036107 BFGS: 36 14:54:47 -94.782978 0.026607 BFGS: 37 14:54:47 -94.784195 0.022523 BFGS: 38 14:54:47 -94.784058 0.023218 BFGS: 39 14:54:47 -94.784115 0.023524 BFGS: 40 14:54:47 -94.784137 0.023633 BFGS: 41 14:54:47 -94.784246 0.023811 BFGS: 42 14:54:47 -94.784463 0.023501 BFGS: 43 14:54:47 -94.784996 0.021575 BFGS: 44 14:54:47 -94.785853 0.026823 BFGS: 45 14:54:47 -94.786804 0.025613 BFGS: 46 14:54:47 -94.787690 0.014738 BFGS: 47 14:54:47 -94.787909 0.003844 BFGS: 48 14:54:47 -94.787930 0.000613 BFGS: 49 14:54:47 -94.787931 0.000055 BFGS: 50 14:54:47 -94.787931 0.000025 BFGS: 51 14:54:47 -94.787931 0.000011 BFGS: 52 14:54:47 -94.787931 0.000002 BFGS: 53 14:54:47 -94.787931 0.000001 BFGS: 54 14:54:47 -94.787931 0.000000 BFGS: 55 14:54:47 -94.787931 0.000000 BFGS: 56 14:54:47 -94.787931 0.000000 Minimization converged after 56 steps. Maximum force component: 8.241666901026568e-09 eV/Angstrom Maximum stress component: 3.820816482390632e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.21261331e-35 2.50091183e-01 2.50000000e-01] [0.00000000e+00 7.49908817e-01 7.50000000e-01] [5.00000000e-01 7.50091183e-01 2.50000000e-01] [5.00000000e-01 2.49908817e-01 7.50000000e-01] [0.00000000e+00 8.86794828e-01 2.50000000e-01] [6.52615476e-36 1.13205172e-01 7.50000000e-01] [5.00000000e-01 3.86794828e-01 2.50000000e-01] [5.00000000e-01 6.13205172e-01 7.50000000e-01] [7.52316833e-36 3.49876563e-01 9.58211617e-01] [0.00000000e+00 6.50123437e-01 4.58211617e-01] [5.67466531e-36 3.49876563e-01 5.41788383e-01] [0.00000000e+00 6.50123437e-01 4.17883833e-02] [5.00000000e-01 8.49876563e-01 9.58211617e-01] [5.00000000e-01 1.50123437e-01 4.58211617e-01] [5.00000000e-01 8.49876563e-01 5.41788383e-01] [5.00000000e-01 1.50123437e-01 4.17883833e-02]] cellpar = Cell([[2.983279760088513, 8.60429958084734e-38, 0.0], [7.087155602301198e-36, 9.727763680338057, 0.0], [0.0, 0.0, 6.634403052620557]]) 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] [-3.02434877e-45 -4.15119291e-09 -1.63550662e-31] [ 3.02434877e-45 4.15119291e-09 1.22662997e-31] [-3.02434877e-45 -4.15119291e-09 -3.27101325e-31] [ 3.02434877e-45 4.15119291e-09 -4.08876656e-32] [-5.05611728e-32 4.70866766e-09 0.00000000e+00] [ 4.07936735e-32 -4.70866766e-09 0.00000000e+00] [-3.67717621e-32 4.70866766e-09 0.00000000e+00] [ 3.67717621e-32 -4.70866766e-09 -8.17753312e-32] [ 1.83858810e-32 8.24166690e-09 -5.19935167e-10] [-6.00446081e-45 -8.24166690e-09 -5.19935167e-10] [ 6.00446081e-45 8.24166690e-09 5.19935167e-10] [-5.51576431e-32 -8.24166690e-09 5.19935167e-10] [ 1.83858810e-32 8.24166690e-09 -5.19935167e-10] [ 4.59647026e-33 -8.24166690e-09 -5.19935167e-10] [ 6.00446081e-45 8.24166690e-09 5.19935167e-10] [-2.29823513e-32 -8.24166690e-09 5.19935167e-10]] stress = [-3.82081648e-10 3.48485263e-10 -2.54887803e-10 0.00000000e+00 0.00000000e+00 2.97785353e-45] energy per atom = -4.7393965548935215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0