element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:41:59 -108.579115 1.6710 BFGS: 1 17:41:59 -108.794527 1.6699 BFGS: 2 17:41:59 -109.208540 1.6432 BFGS: 3 17:41:59 -109.577684 1.5819 BFGS: 4 17:41:59 -109.895249 1.4895 BFGS: 5 17:41:59 -110.149078 1.3633 BFGS: 6 17:41:59 -110.344831 1.2522 BFGS: 7 17:41:59 -110.510479 1.1449 BFGS: 8 17:41:59 -110.670234 1.0358 BFGS: 9 17:41:59 -110.826167 0.9284 BFGS: 10 17:41:59 -110.975662 0.8328 BFGS: 11 17:41:59 -111.115603 0.7652 BFGS: 12 17:41:59 -111.238848 0.7085 BFGS: 13 17:41:59 -111.350296 0.6564 BFGS: 14 17:41:59 -111.451213 0.6032 BFGS: 15 17:41:59 -111.541704 0.5489 BFGS: 16 17:41:59 -111.621820 0.4935 BFGS: 17 17:41:59 -111.691582 0.4369 BFGS: 18 17:41:59 -111.751001 0.3792 BFGS: 19 17:41:59 -111.800091 0.3204 BFGS: 20 17:42:00 -111.838903 0.2605 BFGS: 21 17:42:00 -111.867579 0.1997 BFGS: 22 17:42:00 -111.886512 0.1380 BFGS: 23 17:42:00 -111.896968 0.1423 BFGS: 24 17:42:00 -111.901819 0.1397 BFGS: 25 17:42:00 -111.914714 0.1353 BFGS: 26 17:42:00 -111.919294 0.1108 BFGS: 27 17:42:00 -111.922250 0.0920 BFGS: 28 17:42:00 -111.925238 0.1038 BFGS: 29 17:42:00 -111.931597 0.1297 BFGS: 30 17:42:00 -111.940161 0.1372 BFGS: 31 17:42:00 -111.948529 0.1174 BFGS: 32 17:42:00 -111.953555 0.1113 BFGS: 33 17:42:00 -111.956383 0.0748 BFGS: 34 17:42:00 -111.958202 0.0436 BFGS: 35 17:42:00 -111.959122 0.0341 BFGS: 36 17:42:00 -111.959431 0.0243 BFGS: 37 17:42:00 -111.959558 0.0187 BFGS: 38 17:42:00 -111.959659 0.0153 BFGS: 39 17:42:00 -111.959721 0.0148 BFGS: 40 17:42:00 -111.959745 0.0159 BFGS: 41 17:42:00 -111.959759 0.0166 BFGS: 42 17:42:00 -111.959784 0.0169 BFGS: 43 17:42:00 -111.959832 0.0157 BFGS: 44 17:42:00 -111.959903 0.0125 BFGS: 45 17:42:00 -111.959966 0.0135 BFGS: 46 17:42:00 -111.959996 0.0105 BFGS: 47 17:42:00 -111.960007 0.0071 BFGS: 48 17:42:00 -111.960015 0.0038 BFGS: 49 17:42:00 -111.960024 0.0025 BFGS: 50 17:42:00 -111.960028 0.0016 BFGS: 51 17:42:00 -111.960029 0.0007 BFGS: 52 17:42:00 -111.960029 0.0005 BFGS: 53 17:42:00 -111.960029 0.0003 BFGS: 54 17:42:00 -111.960029 0.0001 BFGS: 55 17:42:00 -111.960029 0.0001 BFGS: 56 17:42:00 -111.960029 0.0000 BFGS: 57 17:42:00 -111.960029 0.0000 BFGS: 58 17:42:00 -111.960029 0.0000 BFGS: 59 17:42:00 -111.960029 0.0000 BFGS: 60 17:42:00 -111.960029 0.0000 BFGS: 61 17:42:00 -111.960029 0.0000 Minimization converged after 61 steps. Maximum force component: 2.6002248670192753e-09 eV/Angstrom Maximum stress component: 7.431198191253258e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01112248e-01 4.01112248e-01 0.00000000e+00] [5.98887752e-01 5.98887752e-01 3.37813020e-33] [9.88877519e-02 9.01112248e-01 5.00000000e-01] [9.01112248e-01 9.88877519e-02 5.00000000e-01] [4.69587394e-01 1.33651276e-01 0.00000000e+00] [5.30412606e-01 8.66348724e-01 1.31829471e-33] [3.66348724e-01 9.69587394e-01 5.00000000e-01] [6.33651276e-01 3.04126064e-02 5.00000000e-01] [3.04126064e-02 6.33651276e-01 5.00000000e-01] [9.69587394e-01 3.66348724e-01 5.00000000e-01] [1.33651276e-01 4.69587394e-01 0.00000000e+00] [8.66348724e-01 5.30412606e-01 4.28445781e-33] [7.50063114e-01 5.49650882e-02 5.03629776e-33] [2.49936886e-01 9.45034912e-01 0.00000000e+00] [4.45034912e-01 2.50063114e-01 5.00000000e-01] [5.54965088e-01 7.49936886e-01 5.00000000e-01] [7.49936886e-01 5.54965088e-01 5.00000000e-01] [2.50063114e-01 4.45034912e-01 5.00000000e-01] [5.49650882e-02 7.50063114e-01 0.00000000e+00] [9.45034912e-01 2.49936886e-01 4.20206439e-33] [1.90882079e-01 1.90882079e-01 2.52846597e-01] [8.09117921e-01 8.09117921e-01 2.52846597e-01] [3.09117921e-01 6.90882079e-01 7.52846597e-01] [6.90882079e-01 3.09117921e-01 7.52846597e-01] [3.09117921e-01 6.90882079e-01 2.47153403e-01] [6.90882079e-01 3.09117921e-01 2.47153403e-01] [1.90882079e-01 1.90882079e-01 7.47153403e-01] [8.09117921e-01 8.09117921e-01 7.47153403e-01]] cellpar = Cell([[8.72378417706414, -6.364441354653842e-36, -4.503159766971562e-32], [-2.0516252496816085e-35, 8.723784177064141, -5.148193661062878e-18], [5.447513607496708e-32, -2.6497376502277996e-18, 4.6749605923837905]]) forces = [[-7.12990716e-11 -7.12990716e-11 4.20759410e-29] [ 7.12990716e-11 7.12990716e-11 -4.20759410e-29] [ 7.12990716e-11 -7.12990716e-11 4.20759410e-29] [-7.12990716e-11 7.12990716e-11 -4.20759410e-29] [-5.25593958e-10 1.26945337e-09 -7.49175244e-28] [ 5.25593958e-10 -1.26945337e-09 7.49164665e-28] [-1.26945337e-09 -5.25593958e-10 3.10242413e-28] [ 1.26945337e-09 5.25593958e-10 -3.10170383e-28] [ 5.25593958e-10 1.26945337e-09 -7.49160838e-28] [-5.25593958e-10 -1.26945337e-09 7.49146433e-28] [ 1.26945337e-09 -5.25593958e-10 3.10143823e-28] [-1.26945337e-09 5.25593958e-10 -3.10256818e-28] [ 1.45511996e-09 -7.51202963e-10 4.43223286e-28] [-1.45511996e-09 7.51202963e-10 -4.43309721e-28] [ 7.51202963e-10 1.45511996e-09 -8.58714430e-28] [-7.51202963e-10 -1.45511996e-09 8.58685618e-28] [-1.45511996e-09 -7.51202963e-10 4.43367345e-28] [ 1.45511996e-09 7.51202963e-10 -4.43259301e-28] [-7.51202963e-10 1.45511996e-09 -8.58685618e-28] [ 7.51202963e-10 -1.45511996e-09 8.58685618e-28] [-3.97429481e-10 -3.97429481e-10 -2.60022487e-09] [ 3.97429481e-10 3.97429481e-10 -2.60022487e-09] [ 3.97429481e-10 -3.97429481e-10 -2.60022487e-09] [-3.97429481e-10 3.97429481e-10 -2.60022487e-09] [ 3.97429481e-10 -3.97429481e-10 2.60022487e-09] [-3.97429481e-10 3.97429481e-10 2.60022487e-09] [-3.97429481e-10 -3.97429481e-10 2.60022487e-09] [ 3.97429481e-10 3.97429481e-10 2.60022487e-09]] stress = [-7.43119819e-11 -7.43119819e-11 -6.81031189e-11 5.84613954e-27 -3.02230014e-34 -1.55729813e-50] energy per atom = -3.998572466296525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0