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 16:53:50 -108.579115 1.671047 BFGS: 1 16:53:51 -108.794527 1.669929 BFGS: 2 16:53:51 -109.208540 1.643249 BFGS: 3 16:53:51 -109.577684 1.581876 BFGS: 4 16:53:51 -109.895249 1.489453 BFGS: 5 16:53:51 -110.149078 1.363289 BFGS: 6 16:53:51 -110.344831 1.252188 BFGS: 7 16:53:51 -110.510479 1.144850 BFGS: 8 16:53:51 -110.670234 1.035789 BFGS: 9 16:53:51 -110.826167 0.928405 BFGS: 10 16:53:51 -110.975662 0.832781 BFGS: 11 16:53:51 -111.115603 0.765214 BFGS: 12 16:53:51 -111.238848 0.708540 BFGS: 13 16:53:51 -111.350296 0.656439 BFGS: 14 16:53:51 -111.451213 0.603236 BFGS: 15 16:53:51 -111.541704 0.548915 BFGS: 16 16:53:51 -111.621820 0.493468 BFGS: 17 16:53:51 -111.691582 0.436894 BFGS: 18 16:53:51 -111.751001 0.379198 BFGS: 19 16:53:51 -111.800091 0.320397 BFGS: 20 16:53:51 -111.838903 0.260525 BFGS: 21 16:53:51 -111.867579 0.199661 BFGS: 22 16:53:51 -111.886512 0.137986 BFGS: 23 16:53:51 -111.896968 0.142253 BFGS: 24 16:53:51 -111.901819 0.139742 BFGS: 25 16:53:51 -111.914714 0.135300 BFGS: 26 16:53:51 -111.919294 0.110776 BFGS: 27 16:53:51 -111.922250 0.092018 BFGS: 28 16:53:51 -111.925238 0.103825 BFGS: 29 16:53:51 -111.931597 0.129737 BFGS: 30 16:53:51 -111.940161 0.137246 BFGS: 31 16:53:51 -111.948529 0.117434 BFGS: 32 16:53:51 -111.953555 0.111317 BFGS: 33 16:53:51 -111.956383 0.074785 BFGS: 34 16:53:51 -111.958202 0.043597 BFGS: 35 16:53:51 -111.959122 0.034067 BFGS: 36 16:53:51 -111.959431 0.024308 BFGS: 37 16:53:51 -111.959558 0.018726 BFGS: 38 16:53:51 -111.959659 0.015276 BFGS: 39 16:53:51 -111.959721 0.014813 BFGS: 40 16:53:51 -111.959745 0.015894 BFGS: 41 16:53:51 -111.959759 0.016636 BFGS: 42 16:53:51 -111.959784 0.016944 BFGS: 43 16:53:51 -111.959832 0.015734 BFGS: 44 16:53:51 -111.959903 0.012507 BFGS: 45 16:53:51 -111.959966 0.013475 BFGS: 46 16:53:52 -111.959996 0.010465 BFGS: 47 16:53:52 -111.960007 0.007113 BFGS: 48 16:53:52 -111.960015 0.003795 BFGS: 49 16:53:52 -111.960024 0.002509 BFGS: 50 16:53:52 -111.960028 0.001635 BFGS: 51 16:53:52 -111.960029 0.000698 BFGS: 52 16:53:52 -111.960029 0.000459 BFGS: 53 16:53:52 -111.960029 0.000311 BFGS: 54 16:53:52 -111.960029 0.000145 BFGS: 55 16:53:52 -111.960029 0.000102 BFGS: 56 16:53:52 -111.960029 0.000036 BFGS: 57 16:53:52 -111.960029 0.000009 BFGS: 58 16:53:52 -111.960029 0.000002 BFGS: 59 16:53:52 -111.960029 0.000000 BFGS: 60 16:53:52 -111.960029 0.000000 BFGS: 61 16:53:52 -111.960029 0.000000 Minimization converged after 61 steps. Maximum force component: 2.6002249745721308e-09 eV/Angstrom Maximum stress component: 7.431313087603736e-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 6.72536286e-33] [5.98887752e-01 5.98887752e-01 0.00000000e+00] [9.88877519e-02 9.01112248e-01 5.00000000e-01] [9.01112248e-01 9.88877519e-02 5.00000000e-01] [4.69587394e-01 1.33651276e-01 4.06817508e-33] [5.30412606e-01 8.66348724e-01 0.00000000e+00] [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 4.10937179e-33] [8.66348724e-01 5.30412606e-01 0.00000000e+00] [7.50063114e-01 5.49650882e-02 0.00000000e+00] [2.49936886e-01 9.45034912e-01 1.09583248e-32] [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 3.60471210e-33] [9.45034912e-01 2.49936886e-01 0.00000000e+00] [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, 1.3477646562746918e-35, 7.255867795995489e-32], [6.821383150754541e-36, 8.723784177064134, -9.087907338569983e-19], [2.8224722867174185e-32, -4.903945110404639e-19, 4.674960592383788]]) forces = [[-7.13126032e-11 -7.13126032e-11 7.42891292e-30] [ 7.13126032e-11 7.13126032e-11 -7.47213042e-30] [ 7.13126032e-11 -7.13126032e-11 7.44331875e-30] [-7.13126032e-11 7.13126032e-11 -7.43791657e-30] [-5.25600192e-10 1.26946037e-09 -1.32230248e-28] [ 5.25600192e-10 -1.26946037e-09 1.32251857e-28] [-1.26946037e-09 -5.25600192e-10 5.47250170e-29] [ 1.26946037e-09 5.25600192e-10 -5.47538287e-29] [ 5.25600192e-10 1.26946037e-09 -1.32244654e-28] [-5.25600192e-10 -1.26946037e-09 1.32237451e-28] [ 1.26946037e-09 -5.25600192e-10 5.47538287e-29] [-1.26946037e-09 5.25600192e-10 -5.47250170e-29] [ 1.45512501e-09 -7.51196501e-10 7.82118614e-29] [-1.45512501e-09 7.51196501e-10 -7.82550789e-29] [ 7.51196501e-10 1.45512501e-09 -1.51586067e-28] [-7.51196501e-10 -1.45512501e-09 1.51586067e-28] [-1.45512501e-09 -7.51196501e-10 7.82838906e-29] [ 1.45512501e-09 7.51196501e-10 -7.81974556e-29] [-7.51196501e-10 1.45512501e-09 -1.51571661e-28] [ 7.51196501e-10 -1.45512501e-09 1.51586067e-28] [-3.97425996e-10 -3.97425996e-10 -2.60022497e-09] [ 3.97425996e-10 3.97425996e-10 -2.60022497e-09] [ 3.97425996e-10 -3.97425996e-10 -2.60022497e-09] [-3.97425996e-10 3.97425996e-10 -2.60022497e-09] [ 3.97425996e-10 -3.97425996e-10 2.60022497e-09] [-3.97425996e-10 3.97425996e-10 2.60022497e-09] [-3.97425996e-10 -3.97425996e-10 2.60022497e-09] [ 3.97425996e-10 3.97425996e-10 2.60022497e-09]] stress = [-7.43131309e-11 -7.43131309e-11 -6.81043813e-11 -2.98090806e-26 4.53345023e-34 1.58219153e-49] energy per atom = -3.9985724662965234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0