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 10:18:07 -93.414192 1.0302 BFGS: 1 10:18:07 -93.608356 0.9382 BFGS: 2 10:18:07 -94.049847 0.6616 BFGS: 3 10:18:08 -94.277775 0.5753 BFGS: 4 10:18:08 -94.382920 0.5568 BFGS: 5 10:18:08 -94.443686 0.4858 BFGS: 6 10:18:08 -94.546607 0.3283 BFGS: 7 10:18:08 -94.600417 0.2977 BFGS: 8 10:18:08 -94.623702 0.2380 BFGS: 9 10:18:08 -94.649520 0.3112 BFGS: 10 10:18:08 -94.671786 0.2949 BFGS: 11 10:18:08 -94.703035 0.1607 BFGS: 12 10:18:08 -94.714045 0.1498 BFGS: 13 10:18:08 -94.716003 0.1485 BFGS: 14 10:18:08 -94.718396 0.1439 BFGS: 15 10:18:08 -94.723674 0.1275 BFGS: 16 10:18:08 -94.730685 0.1064 BFGS: 17 10:18:08 -94.736461 0.1163 BFGS: 18 10:18:08 -94.738701 0.1256 BFGS: 19 10:18:08 -94.739637 0.1238 BFGS: 20 10:18:08 -94.741099 0.1216 BFGS: 21 10:18:08 -94.743268 0.1196 BFGS: 22 10:18:08 -94.746580 0.1140 BFGS: 23 10:18:08 -94.749901 0.1060 BFGS: 24 10:18:08 -94.751414 0.1002 BFGS: 25 10:18:08 -94.752222 0.0959 BFGS: 26 10:18:08 -94.753138 0.0903 BFGS: 27 10:18:08 -94.755163 0.0783 BFGS: 28 10:18:08 -94.758834 0.0786 BFGS: 29 10:18:08 -94.762457 0.0759 BFGS: 30 10:18:08 -94.766163 0.0700 BFGS: 31 10:18:08 -94.769817 0.0632 BFGS: 32 10:18:08 -94.773126 0.0582 BFGS: 33 10:18:08 -94.776171 0.0520 BFGS: 34 10:18:08 -94.778889 0.0446 BFGS: 35 10:18:08 -94.781186 0.0361 BFGS: 36 10:18:08 -94.782978 0.0266 BFGS: 37 10:18:08 -94.784195 0.0225 BFGS: 38 10:18:08 -94.784058 0.0232 BFGS: 39 10:18:08 -94.784115 0.0235 BFGS: 40 10:18:08 -94.784137 0.0236 BFGS: 41 10:18:08 -94.784246 0.0238 BFGS: 42 10:18:08 -94.784463 0.0235 BFGS: 43 10:18:08 -94.784996 0.0216 BFGS: 44 10:18:08 -94.785853 0.0268 BFGS: 45 10:18:08 -94.786804 0.0256 BFGS: 46 10:18:08 -94.787690 0.0147 BFGS: 47 10:18:08 -94.787909 0.0038 BFGS: 48 10:18:08 -94.787930 0.0006 BFGS: 49 10:18:08 -94.787931 0.0001 BFGS: 50 10:18:08 -94.787931 0.0000 BFGS: 51 10:18:08 -94.787931 0.0000 BFGS: 52 10:18:08 -94.787931 0.0000 BFGS: 53 10:18:08 -94.787931 0.0000 BFGS: 54 10:18:08 -94.787931 0.0000 BFGS: 55 10:18:08 -94.787931 0.0000 BFGS: 56 10:18:08 -94.787931 0.0000 Minimization converged after 56 steps. Maximum force component: 8.241661993493854e-09 eV/Angstrom Maximum stress component: 3.820819506843893e-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] [0.00000000e+00 2.50091183e-01 2.50000000e-01] [5.60710805e-36 7.49908817e-01 7.50000000e-01] [5.00000000e-01 7.50091183e-01 2.50000000e-01] [5.00000000e-01 2.49908817e-01 7.50000000e-01] [7.17932601e-36 8.86794828e-01 2.50000000e-01] [0.00000000e+00 1.13205172e-01 7.50000000e-01] [5.00000000e-01 3.86794828e-01 2.50000000e-01] [5.00000000e-01 6.13205172e-01 7.50000000e-01] [5.39701140e-36 3.49876563e-01 9.58211617e-01] [0.00000000e+00 6.50123437e-01 4.58211617e-01] [0.00000000e+00 3.49876563e-01 5.41788383e-01] [4.34918561e-37 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, 9.575157695695143e-37, 0.0], [3.3276180198446684e-36, 9.72776368033806, 0.0], [0.0, 0.0, 6.634403052620552]]) 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] [-5.51576431e-32 -4.15119341e-09 0.00000000e+00] [ 3.67717621e-32 4.15119341e-09 8.17753312e-32] [ 2.75788215e-32 -4.15119341e-09 0.00000000e+00] [-1.83858810e-32 4.15119341e-09 1.63550662e-31] [-1.83858810e-32 4.70866388e-09 3.27101325e-31] [ 9.19294052e-33 -4.70866388e-09 -2.86213659e-31] [-6.89470539e-33 4.70866388e-09 1.63550662e-31] [ 1.83858810e-32 -4.70866388e-09 -1.63550662e-31] [ 2.81926082e-45 8.24166199e-09 -5.19937306e-10] [-9.19294052e-33 -8.24166199e-09 -5.19937306e-10] [ 9.19294052e-33 8.24166199e-09 5.19937306e-10] [-2.81926082e-45 -8.24166199e-09 5.19937306e-10] [-9.19294052e-33 8.24166199e-09 -5.19937306e-10] [ 2.87279391e-33 -8.24166199e-09 -5.19937306e-10] [ 4.59647026e-33 8.24166199e-09 5.19937306e-10] [-9.19294052e-33 -8.24166199e-09 5.19937306e-10]] stress = [-3.82081951e-10 3.48484689e-10 -2.54888169e-10 0.00000000e+00 0.00000000e+00 1.39818363e-45] energy per atom = -4.739396554893523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0