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 15:03:32 -108.579115 1.671047
BFGS: 1 15:03:32 -108.794527 1.669929
BFGS: 2 15:03:32 -109.208540 1.643249
BFGS: 3 15:03:33 -109.577684 1.581876
BFGS: 4 15:03:33 -109.895249 1.489453
BFGS: 5 15:03:33 -110.149078 1.363289
BFGS: 6 15:03:33 -110.344831 1.252188
BFGS: 7 15:03:33 -110.510479 1.144850
BFGS: 8 15:03:33 -110.670234 1.035789
BFGS: 9 15:03:33 -110.826167 0.928405
BFGS: 10 15:03:34 -110.975662 0.832781
BFGS: 11 15:03:34 -111.115603 0.765214
BFGS: 12 15:03:34 -111.238848 0.708540
BFGS: 13 15:03:34 -111.350296 0.656439
BFGS: 14 15:03:34 -111.451213 0.603236
BFGS: 15 15:03:34 -111.541704 0.548915
BFGS: 16 15:03:34 -111.621820 0.493468
BFGS: 17 15:03:35 -111.691582 0.436894
BFGS: 18 15:03:35 -111.751001 0.379198
BFGS: 19 15:03:35 -111.800091 0.320397
BFGS: 20 15:03:35 -111.838903 0.260525
BFGS: 21 15:03:35 -111.867579 0.199661
BFGS: 22 15:03:35 -111.886512 0.137986
BFGS: 23 15:03:35 -111.896968 0.142253
BFGS: 24 15:03:35 -111.901819 0.139742
BFGS: 25 15:03:35 -111.914714 0.135300
BFGS: 26 15:03:36 -111.919294 0.110776
BFGS: 27 15:03:36 -111.922250 0.092018
BFGS: 28 15:03:36 -111.925238 0.103825
BFGS: 29 15:03:36 -111.931597 0.129737
BFGS: 30 15:03:36 -111.940161 0.137246
BFGS: 31 15:03:36 -111.948529 0.117434
BFGS: 32 15:03:36 -111.953555 0.111317
BFGS: 33 15:03:36 -111.956383 0.074785
BFGS: 34 15:03:36 -111.958202 0.043597
BFGS: 35 15:03:37 -111.959122 0.034067
BFGS: 36 15:03:37 -111.959431 0.024308
BFGS: 37 15:03:37 -111.959558 0.018726
BFGS: 38 15:03:37 -111.959659 0.015276
BFGS: 39 15:03:37 -111.959721 0.014813
BFGS: 40 15:03:37 -111.959745 0.015894
BFGS: 41 15:03:37 -111.959759 0.016636
BFGS: 42 15:03:37 -111.959784 0.016944
BFGS: 43 15:03:37 -111.959832 0.015734
BFGS: 44 15:03:38 -111.959903 0.012507
BFGS: 45 15:03:38 -111.959966 0.013475
BFGS: 46 15:03:38 -111.959996 0.010465
BFGS: 47 15:03:38 -111.960007 0.007113
BFGS: 48 15:03:38 -111.960015 0.003795
BFGS: 49 15:03:38 -111.960024 0.002509
BFGS: 50 15:03:38 -111.960028 0.001635
BFGS: 51 15:03:38 -111.960029 0.000698
BFGS: 52 15:03:39 -111.960029 0.000459
BFGS: 53 15:03:39 -111.960029 0.000311
BFGS: 54 15:03:39 -111.960029 0.000145
BFGS: 55 15:03:39 -111.960029 0.000102
BFGS: 56 15:03:39 -111.960029 0.000036
BFGS: 57 15:03:39 -111.960029 0.000009
BFGS: 58 15:03:39 -111.960029 0.000002
BFGS: 59 15:03:39 -111.960029 0.000000
BFGS: 60 15:03:40 -111.960029 0.000000
BFGS: 61 15:03:40 -111.960029 0.000000
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