element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oC28_63_cf_acf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9479', '3.3182265', '3.3921775', '0.11999065', '0.46347516', '0.36826602', '0.075842041', '0.72857254', '0.11309983'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.11999065 0.25 ] [0. 0.36826602 0.07584204] [0. 0. 0. ] [0. 0.46347516 0.25 ] [0. 0.72857254 0.11309983]] spacegroup = 63 cell = [[2.9479, 0, 0], [0, 9.7818, 0], [0, 0, 9.9998]] ========================================= Step Time Energy fmax BFGS: 0 11:20:19 -132.088999 0.782512 BFGS: 1 11:20:20 -132.171201 0.704755 BFGS: 2 11:20:20 -132.440559 0.364100 BFGS: 3 11:20:20 -132.547988 0.393865 BFGS: 4 11:20:20 -132.555852 0.390492 BFGS: 5 11:20:20 -132.590865 0.357041 BFGS: 6 11:20:20 -132.610706 0.314512 BFGS: 7 11:20:20 -132.618189 0.293990 BFGS: 8 11:20:20 -132.625713 0.276859 BFGS: 9 11:20:20 -132.635918 0.258420 BFGS: 10 11:20:20 -132.648554 0.240031 BFGS: 11 11:20:20 -132.660991 0.225057 BFGS: 12 11:20:20 -132.672948 0.212559 BFGS: 13 11:20:20 -132.683789 0.201867 BFGS: 14 11:20:20 -132.693273 0.192297 BFGS: 15 11:20:20 -132.701800 0.183223 BFGS: 16 11:20:20 -132.710062 0.174882 BFGS: 17 11:20:20 -132.718554 0.171340 BFGS: 18 11:20:20 -132.727452 0.185550 BFGS: 19 11:20:20 -132.736712 0.202359 BFGS: 20 11:20:20 -132.746175 0.211252 BFGS: 21 11:20:21 -132.755621 0.213215 BFGS: 22 11:20:21 -132.764820 0.209273 BFGS: 23 11:20:21 -132.773571 0.200492 BFGS: 24 11:20:21 -132.781733 0.187935 BFGS: 25 11:20:21 -132.789235 0.179245 BFGS: 26 11:20:21 -132.796078 0.191138 BFGS: 27 11:20:21 -132.802318 0.202070 BFGS: 28 11:20:21 -132.808046 0.212051 BFGS: 29 11:20:21 -132.813368 0.221105 BFGS: 30 11:20:21 -132.818390 0.229266 BFGS: 31 11:20:21 -132.823206 0.236574 BFGS: 32 11:20:21 -132.827896 0.243071 BFGS: 33 11:20:22 -132.832521 0.248800 BFGS: 34 11:20:22 -132.837136 0.253803 BFGS: 35 11:20:22 -132.841774 0.258123 BFGS: 36 11:20:22 -132.846459 0.262068 BFGS: 37 11:20:22 -132.847905 0.266220 BFGS: 38 11:20:22 -132.857513 0.254673 BFGS: 39 11:20:23 -132.870012 0.255700 BFGS: 40 11:20:23 -132.883955 0.207570 BFGS: 41 11:20:23 -132.898235 0.209532 BFGS: 42 11:20:23 -132.916143 0.231931 BFGS: 43 11:20:23 -132.934728 0.230864 BFGS: 44 11:20:23 -132.952147 0.214251 BFGS: 45 11:20:23 -132.968616 0.188754 BFGS: 46 11:20:23 -132.984070 0.180478 BFGS: 47 11:20:23 -132.998368 0.179733 BFGS: 48 11:20:24 -133.010657 0.174923 BFGS: 49 11:20:24 -133.022328 0.166026 BFGS: 50 11:20:24 -133.032606 0.153251 BFGS: 51 11:20:24 -133.041480 0.136978 BFGS: 52 11:20:24 -133.048951 0.117478 BFGS: 53 11:20:24 -133.055006 0.094988 BFGS: 54 11:20:24 -133.059617 0.072345 BFGS: 55 11:20:24 -133.062735 0.052176 BFGS: 56 11:20:24 -133.063834 0.058626 BFGS: 57 11:20:24 -133.064425 0.034168 BFGS: 58 11:20:24 -133.064739 0.034215 BFGS: 59 11:20:24 -133.065052 0.034983 BFGS: 60 11:20:24 -133.065126 0.035260 BFGS: 61 11:20:24 -133.065398 0.036360 BFGS: 62 11:20:25 -133.065604 0.036823 BFGS: 63 11:20:25 -133.065841 0.035986 BFGS: 64 11:20:25 -133.066083 0.033322 BFGS: 65 11:20:25 -133.066502 0.032173 BFGS: 66 11:20:25 -133.067125 0.040177 BFGS: 67 11:20:25 -133.067735 0.037460 BFGS: 68 11:20:25 -133.068096 0.039963 BFGS: 69 11:20:25 -133.068269 0.038756 BFGS: 70 11:20:25 -133.068421 0.035899 BFGS: 71 11:20:25 -133.068719 0.029606 BFGS: 72 11:20:25 -133.069219 0.026482 BFGS: 73 11:20:25 -133.069905 0.025424 BFGS: 74 11:20:25 -133.070551 0.018167 BFGS: 75 11:20:25 -133.070983 0.010095 BFGS: 76 11:20:25 -133.071215 0.008326 BFGS: 77 11:20:25 -133.071251 0.003789 BFGS: 78 11:20:25 -133.071255 0.003505 BFGS: 79 11:20:25 -133.071266 0.000399 BFGS: 80 11:20:25 -133.071266 0.000222 BFGS: 81 11:20:25 -133.071266 0.000054 BFGS: 82 11:20:25 -133.071266 0.000015 BFGS: 83 11:20:25 -133.071266 0.000001 BFGS: 84 11:20:25 -133.071266 0.000000 BFGS: 85 11:20:25 -133.071266 0.000000 Minimization converged after 85 steps. Maximum force component: 4.558101747388286e-09 eV/Angstrom Maximum stress component: 1.231427148375632e-10 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 = [[8.50117515e-35 1.11034935e-01 2.50000000e-01] [4.48276016e-35 8.88965065e-01 7.50000000e-01] [5.00000000e-01 6.11034935e-01 2.50000000e-01] [5.00000000e-01 3.88965065e-01 7.50000000e-01] [0.00000000e+00 3.67028703e-01 6.97167522e-02] [2.03359949e-36 6.32971297e-01 5.69716752e-01] [0.00000000e+00 3.67028703e-01 4.30283248e-01] [0.00000000e+00 6.32971297e-01 9.30283248e-01] [5.00000000e-01 8.67028703e-01 6.97167522e-02] [5.00000000e-01 1.32971297e-01 5.69716752e-01] [5.00000000e-01 8.67028703e-01 4.30283248e-01] [5.00000000e-01 1.32971297e-01 9.30283248e-01] [0.00000000e+00 1.00000000e+00 4.44098092e-17] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.44098092e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.80091937e-01 2.50000000e-01] [1.31664551e-36 5.19908063e-01 7.50000000e-01] [5.00000000e-01 9.80091937e-01 2.50000000e-01] [5.00000000e-01 1.99080627e-02 7.50000000e-01] [0.00000000e+00 7.27742255e-01 1.24168093e-01] [0.00000000e+00 2.72257745e-01 6.24168093e-01] [1.05759408e-36 7.27742255e-01 3.75831907e-01] [6.98875525e-38 2.72257745e-01 8.75831907e-01] [5.00000000e-01 2.27742255e-01 1.24168093e-01] [5.00000000e-01 7.72257745e-01 6.24168093e-01] [5.00000000e-01 2.27742255e-01 3.75831907e-01] [5.00000000e-01 7.72257745e-01 8.75831907e-01]] cellpar = Cell([[3.0085168032831993, 2.0079248049072083e-36, 0.0], [5.540972649459807e-36, 10.087084936316462, 0.0], [0.0, 0.0, 9.121809011673555]]) forces = [[ 7.41656653e-32 2.35805852e-09 -5.62174884e-32] [-7.41656653e-32 -2.35805852e-09 -5.62174884e-32] [ 7.41656653e-32 2.35805852e-09 5.62174884e-32] [-3.70828326e-32 -2.35805852e-09 -8.43262326e-32] [ 1.85414163e-32 -1.14443852e-09 2.88817200e-09] [-2.78121245e-32 1.14443852e-09 2.88817200e-09] [ 7.41656653e-32 -1.14443852e-09 -2.88817200e-09] [-1.85414163e-32 1.14443852e-09 -2.88817200e-09] [ 1.85414163e-32 -1.14443852e-09 2.88817200e-09] [-4.63535408e-32 1.14443852e-09 2.88817200e-09] [ 3.70828326e-32 -1.14443852e-09 -2.88817200e-09] [-9.27070816e-33 1.14443852e-09 -2.88817200e-09] [ 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] [ 1.85414163e-32 1.22170504e-09 0.00000000e+00] [-5.56242490e-32 -1.22170504e-09 4.49739907e-31] [ 7.41656653e-32 1.22170504e-09 0.00000000e+00] [-3.70828326e-32 -1.22170504e-09 2.24869954e-31] [-1.85414163e-32 1.30600961e-09 4.55810175e-09] [-7.17408806e-46 -1.30600961e-09 4.55810175e-09] [ 7.41656653e-32 1.30600961e-09 -4.55810175e-09] [-5.56242490e-32 -1.30600961e-09 -4.55810175e-09] [ 7.17408806e-46 1.30600961e-09 4.55810175e-09] [-7.17408806e-46 -1.30600961e-09 4.55810175e-09] [ 3.70828326e-32 1.30600961e-09 -4.55810175e-09] [ 3.70828326e-32 -1.30600961e-09 -4.55810175e-09]] stress = [4.84561339e-11 1.23142715e-10 7.14489821e-11 0.00000000e+00 0.00000000e+00 1.62465942e-33] energy per atom = -4.752545207609762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0