element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 08:55:59 -245.584376 1.708873 BFGS: 1 08:55:59 -246.670449 1.657556 BFGS: 2 08:55:59 -248.632761 1.545439 BFGS: 3 08:55:59 -250.306895 1.422133 BFGS: 4 08:55:59 -251.715772 1.281106 BFGS: 5 08:56:00 -252.875253 1.154846 BFGS: 6 08:56:00 -253.955964 1.047095 BFGS: 7 08:56:00 -253.598503 2.041069 BFGS: 8 08:56:00 -254.027809 0.541522 BFGS: 9 08:56:00 -254.037348 0.731965 BFGS: 10 08:56:00 -254.064228 0.276104 BFGS: 11 08:56:00 -254.080921 0.377265 BFGS: 12 08:56:00 -254.096067 0.401159 BFGS: 13 08:56:00 -254.118952 0.384196 BFGS: 14 08:56:00 -254.148477 0.350343 BFGS: 15 08:56:01 -254.180460 0.341057 BFGS: 16 08:56:01 -254.214985 0.364352 BFGS: 17 08:56:02 -254.251139 0.372643 BFGS: 18 08:56:02 -254.288013 0.370437 BFGS: 19 08:56:02 -254.324789 0.360595 BFGS: 20 08:56:02 -254.360749 0.345176 BFGS: 21 08:56:03 -254.395302 0.325746 BFGS: 22 08:56:03 -254.427987 0.303501 BFGS: 23 08:56:03 -254.458467 0.279349 BFGS: 24 08:56:04 -254.486511 0.253970 BFGS: 25 08:56:05 -254.511969 0.227867 BFGS: 26 08:56:05 -254.534751 0.201410 BFGS: 27 08:56:06 -254.554816 0.174878 BFGS: 28 08:56:06 -254.572149 0.148483 BFGS: 29 08:56:07 -254.586759 0.122392 BFGS: 30 08:56:07 -254.598669 0.096753 BFGS: 31 08:56:08 -254.607912 0.071709 BFGS: 32 08:56:08 -254.614529 0.047432 BFGS: 33 08:56:09 -254.618566 0.028023 BFGS: 34 08:56:09 -254.620078 0.016120 BFGS: 35 08:56:09 -254.619918 0.010016 BFGS: 36 08:56:09 -254.619898 0.005962 BFGS: 37 08:56:10 -254.619858 0.002712 BFGS: 38 08:56:10 -254.619856 0.001996 BFGS: 39 08:56:10 -254.619850 0.000612 BFGS: 40 08:56:10 -254.619846 0.000248 BFGS: 41 08:56:11 -254.619844 0.000077 BFGS: 42 08:56:11 -254.619844 0.000012 BFGS: 43 08:56:11 -254.619844 0.000001 BFGS: 44 08:56:12 -254.619844 0.000000 BFGS: 45 08:56:12 -254.619844 0.000000 Minimization converged after 45 steps. Maximum force component: 8.22188116901636e-10 eV/Angstrom Maximum stress component: 3.8731887533469006e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.43355833e-34 7.66381113e-34 6.37876063e-34] [7.58828324e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.50355278e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.99044855e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.38538680e-34 6.36910618e-34] [6.37283908e-34 5.00000000e-01 8.01630760e-34] [7.66088589e-34 7.93873043e-34 5.00000000e-01] [3.58696593e-01 3.58696593e-01 3.58696593e-01] [6.41303407e-01 6.41303407e-01 3.58696593e-01] [6.41303407e-01 3.58696593e-01 6.41303407e-01] [3.58696593e-01 6.41303407e-01 6.41303407e-01] [3.58696593e-01 8.58696593e-01 8.58696593e-01] [6.41303407e-01 1.41303407e-01 8.58696593e-01] [6.41303407e-01 8.58696593e-01 1.41303407e-01] [3.58696593e-01 1.41303407e-01 1.41303407e-01] [8.58696593e-01 3.58696593e-01 8.58696593e-01] [1.41303407e-01 6.41303407e-01 8.58696593e-01] [1.41303407e-01 3.58696593e-01 1.41303407e-01] [8.58696593e-01 6.41303407e-01 1.41303407e-01] [8.58696593e-01 8.58696593e-01 3.58696593e-01] [1.41303407e-01 1.41303407e-01 3.58696593e-01] [1.41303407e-01 8.58696593e-01 6.41303407e-01] [8.58696593e-01 1.41303407e-01 6.41303407e-01] [1.41035942e-01 1.41035942e-01 1.41035942e-01] [8.58964058e-01 8.58964058e-01 1.41035942e-01] [8.58964058e-01 1.41035942e-01 8.58964058e-01] [1.41035942e-01 8.58964058e-01 8.58964058e-01] [1.41035942e-01 6.41035942e-01 6.41035942e-01] [8.58964058e-01 3.58964058e-01 6.41035942e-01] [8.58964058e-01 6.41035942e-01 3.58964058e-01] [1.41035942e-01 3.58964058e-01 3.58964058e-01] [6.41035942e-01 1.41035942e-01 6.41035942e-01] [3.58964058e-01 8.58964058e-01 6.41035942e-01] [3.58964058e-01 1.41035942e-01 3.58964058e-01] [6.41035942e-01 8.58964058e-01 3.58964058e-01] [6.41035942e-01 6.41035942e-01 1.41035942e-01] [3.58964058e-01 3.58964058e-01 1.41035942e-01] [3.58964058e-01 6.41035942e-01 8.58964058e-01] [6.41035942e-01 3.58964058e-01 8.58964058e-01] [5.96082634e-01 5.96082634e-01 5.96082634e-01] [4.03917366e-01 4.03917366e-01 5.96082634e-01] [4.03917366e-01 5.96082634e-01 4.03917366e-01] [5.96082634e-01 4.03917366e-01 4.03917366e-01] [5.96082634e-01 9.60826342e-02 9.60826342e-02] [4.03917366e-01 9.03917366e-01 9.60826342e-02] [4.03917366e-01 9.60826342e-02 9.03917366e-01] [5.96082634e-01 9.03917366e-01 9.03917366e-01] [9.60826342e-02 5.96082634e-01 9.60826342e-02] [9.03917366e-01 4.03917366e-01 9.60826342e-02] [9.03917366e-01 5.96082634e-01 9.03917366e-01] [9.60826342e-02 4.03917366e-01 9.03917366e-01] [9.60826342e-02 9.60826342e-02 5.96082634e-01] [9.03917366e-01 9.03917366e-01 5.96082634e-01] [9.03917366e-01 9.60826342e-02 4.03917366e-01] [9.60826342e-02 9.03917366e-01 4.03917366e-01]] cellpar = Cell([[9.309745713704439, -1.1876158001375395e-32, 1.6894227813019535e-33], [-1.0879441465280501e-32, 9.309745713704439, 1.5397036661697365e-19], [-1.8639662323573827e-33, 1.5397036661697698e-19, 9.309745713704439]]) forces = [[ 5.73757377e-32 6.12007869e-31 6.12007869e-31] [ 1.58978607e-31 6.12007869e-31 6.12007869e-31] [ 2.58190820e-31 6.12007869e-31 6.12007869e-31] [ 7.65009837e-32 6.12007869e-31 6.12007869e-31] [ 6.56168318e-63 -3.91685036e-29 1.95842518e-28] [ 3.91685036e-29 -1.17505511e-28 3.91685036e-29] [ 1.95842518e-29 -1.07713385e-28 7.34409443e-29] [ 3.91685036e-29 7.83370073e-29 3.91685036e-29] [ 3.75670157e-10 3.75670157e-10 3.75670157e-10] [-3.75670157e-10 -3.75670157e-10 3.75670157e-10] [-3.75670157e-10 3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 -3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 3.75670157e-10 3.75670157e-10] [-3.75670157e-10 -3.75670157e-10 3.75670157e-10] [-3.75670157e-10 3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 -3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 3.75670157e-10 3.75670157e-10] [-3.75670157e-10 -3.75670157e-10 3.75670157e-10] [-3.75670157e-10 3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 -3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 3.75670157e-10 3.75670157e-10] [-3.75670157e-10 -3.75670157e-10 3.75670157e-10] [-3.75670157e-10 3.75670157e-10 -3.75670157e-10] [ 3.75670157e-10 -3.75670157e-10 -3.75670157e-10] [-8.22188117e-10 -8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 -8.22188117e-10 8.22188117e-10] [-8.22188117e-10 8.22188117e-10 8.22188117e-10] [-8.22188117e-10 -8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 -8.22188117e-10 8.22188117e-10] [-8.22188117e-10 8.22188117e-10 8.22188117e-10] [-8.22188117e-10 -8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 -8.22188117e-10 8.22188117e-10] [-8.22188117e-10 8.22188117e-10 8.22188117e-10] [-8.22188117e-10 -8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 8.22188117e-10 -8.22188117e-10] [ 8.22188117e-10 -8.22188117e-10 8.22188117e-10] [-8.22188117e-10 8.22188117e-10 8.22188117e-10] [ 5.36400314e-10 5.36400314e-10 5.36400314e-10] [-5.36400314e-10 -5.36400314e-10 5.36400314e-10] [-5.36400314e-10 5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 -5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 5.36400314e-10 5.36400314e-10] [-5.36400314e-10 -5.36400314e-10 5.36400314e-10] [-5.36400314e-10 5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 -5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 5.36400314e-10 5.36400314e-10] [-5.36400314e-10 -5.36400314e-10 5.36400314e-10] [-5.36400314e-10 5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 -5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 5.36400314e-10 5.36400314e-10] [-5.36400314e-10 -5.36400314e-10 5.36400314e-10] [-5.36400314e-10 5.36400314e-10 -5.36400314e-10] [ 5.36400314e-10 -5.36400314e-10 -5.36400314e-10]] stress = [ 3.87318875e-11 3.87318875e-11 3.87318875e-11 -6.45634974e-29 -1.94170619e-31 1.42834402e-49] energy per atom = -4.484701462303606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0