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: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 17:41:57 -108.579115 1.6710 BFGS: 1 17:41:57 -108.794527 1.6699 BFGS: 2 17:41:57 -109.208540 1.6432 BFGS: 3 17:41:57 -109.577684 1.5819 BFGS: 4 17:41:58 -109.895249 1.4895 BFGS: 5 17:41:58 -110.149078 1.3633 BFGS: 6 17:41:58 -110.344831 1.2522 BFGS: 7 17:41:58 -110.510479 1.1449 BFGS: 8 17:41:58 -110.670234 1.0358 BFGS: 9 17:41:58 -110.826167 0.9284 BFGS: 10 17:41:58 -110.975662 0.8328 BFGS: 11 17:41:58 -111.115603 0.7652 BFGS: 12 17:41:58 -111.238848 0.7085 BFGS: 13 17:41:58 -111.350296 0.6564 BFGS: 14 17:41:58 -111.451213 0.6032 BFGS: 15 17:41:58 -111.541704 0.5489 BFGS: 16 17:41:58 -111.621820 0.4935 BFGS: 17 17:41:58 -111.691582 0.4369 BFGS: 18 17:41:58 -111.751001 0.3792 BFGS: 19 17:41:58 -111.800091 0.3204 BFGS: 20 17:41:58 -111.838903 0.2605 BFGS: 21 17:41:58 -111.867579 0.1997 BFGS: 22 17:41:58 -111.886512 0.1380 BFGS: 23 17:41:58 -111.896967 0.1423 BFGS: 24 17:41:58 -111.901819 0.1397 BFGS: 25 17:41:58 -111.914714 0.1353 BFGS: 26 17:41:58 -111.919294 0.1108 BFGS: 27 17:41:58 -111.922250 0.0920 BFGS: 28 17:41:58 -111.925238 0.1038 BFGS: 29 17:41:58 -111.931597 0.1297 BFGS: 30 17:41:58 -111.940161 0.1372 BFGS: 31 17:41:58 -111.948529 0.1174 BFGS: 32 17:41:59 -111.953555 0.1113 BFGS: 33 17:41:59 -111.956383 0.0748 BFGS: 34 17:41:59 -111.958202 0.0436 BFGS: 35 17:41:59 -111.959122 0.0341 BFGS: 36 17:41:59 -111.959431 0.0243 BFGS: 37 17:41:59 -111.959558 0.0187 BFGS: 38 17:41:59 -111.959659 0.0153 BFGS: 39 17:41:59 -111.959721 0.0148 BFGS: 40 17:41:59 -111.959745 0.0159 BFGS: 41 17:41:59 -111.959759 0.0166 BFGS: 42 17:41:59 -111.959784 0.0169 BFGS: 43 17:41:59 -111.959832 0.0157 BFGS: 44 17:41:59 -111.959903 0.0125 BFGS: 45 17:41:59 -111.959966 0.0135 BFGS: 46 17:41:59 -111.959996 0.0105 BFGS: 47 17:41:59 -111.960007 0.0071 BFGS: 48 17:41:59 -111.960015 0.0038 BFGS: 49 17:41:59 -111.960024 0.0025 BFGS: 50 17:41:59 -111.960028 0.0016 BFGS: 51 17:41:59 -111.960029 0.0007 BFGS: 52 17:41:59 -111.960029 0.0005 BFGS: 53 17:41:59 -111.960029 0.0003 BFGS: 54 17:41:59 -111.960029 0.0001 BFGS: 55 17:41:59 -111.960029 0.0001 BFGS: 56 17:41:59 -111.960029 0.0000 BFGS: 57 17:41:59 -111.960029 0.0000 BFGS: 58 17:41:59 -111.960029 0.0000 BFGS: 59 17:41:59 -111.960029 0.0000 BFGS: 60 17:41:59 -111.960029 0.0000 BFGS: 61 17:41:59 -111.960029 0.0000 Minimization converged after 61 steps. Maximum force component: 2.6002126480607905e-09 eV/Angstrom Maximum stress component: 7.431248931874779e-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 1.15350787e-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 0.00000000e+00] [5.30412606e-01 8.66348724e-01 6.92104723e-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 3.46052362e-33] [7.50063114e-01 5.49650882e-02 4.88181010e-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 3.62531045e-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([[8.723784177023747, 2.775108847388201e-36, 1.1838945785630341e-32], [3.947566842490262e-36, 8.723784177023745, -7.133195622674685e-18], [1.1888392315085221e-31, -3.676902449700185e-18, 4.674960592361777]]) forces = [[-7.13090489e-11 -7.13090489e-11 5.83074255e-29] [ 7.13090489e-11 7.13090489e-11 -5.83074255e-29] [ 7.13090489e-11 -7.13090489e-11 5.83074255e-29] [-7.13090489e-11 7.13090489e-11 -5.83074255e-29] [-5.25592330e-10 1.26945281e-09 -1.03799624e-27] [ 5.25592330e-10 -1.26945281e-09 1.03799624e-27] [-1.26945281e-09 -5.25592330e-10 4.29646979e-28] [ 1.26945281e-09 5.25592330e-10 -4.29762226e-28] [ 5.25592330e-10 1.26945281e-09 -1.03799624e-27] [-5.25592330e-10 -1.26945281e-09 1.03799624e-27] [ 1.26945281e-09 -5.25592330e-10 4.29877473e-28] [-1.26945281e-09 5.25592330e-10 -4.29531733e-28] [ 1.45511961e-09 -7.51185551e-10 6.13993034e-28] [-1.45511961e-09 7.51185551e-10 -6.14223527e-28] [ 7.51185551e-10 1.45511961e-09 -1.18958033e-27] [-7.51185551e-10 -1.45511961e-09 1.18981082e-27] [-1.45511961e-09 -7.51185551e-10 6.14223527e-28] [ 1.45511961e-09 7.51185551e-10 -6.13993034e-28] [-7.51185551e-10 1.45511961e-09 -1.18981082e-27] [ 7.51185551e-10 -1.45511961e-09 1.18958033e-27] [-3.97423050e-10 -3.97423050e-10 -2.60021265e-09] [ 3.97423050e-10 3.97423050e-10 -2.60021265e-09] [ 3.97423050e-10 -3.97423050e-10 -2.60021265e-09] [-3.97423050e-10 3.97423050e-10 -2.60021265e-09] [ 3.97423050e-10 -3.97423050e-10 2.60021265e-09] [-3.97423050e-10 3.97423050e-10 2.60021265e-09] [-3.97423050e-10 -3.97423050e-10 2.60021265e-09] [ 3.97423050e-10 3.97423050e-10 2.60021265e-09]] stress = [-7.43124893e-11 -7.43124893e-11 -6.81046677e-11 -3.49897990e-26 -2.41784012e-33 1.43850326e-49] energy per atom = -3.9985724664955216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0