element(s):
['Fe', 'O']
AFLOW prototype label:
A3B4_hR14_166_acd_ch
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362']
model name:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.62645831]
[0.5 0. 0.5 ]
[0. 0. 0.75524668]
[0.50862298 0.49137702 0.25010957]]
spacegroup = 166
cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]]
=========================================
Step Time Energy fmax
BFGS: 0 16:06:29 -196.427534 1.0384
BFGS: 1 16:06:29 -196.713835 0.8734
BFGS: 2 16:06:29 -197.347434 0.3498
BFGS: 3 16:06:30 -197.492047 0.0774
BFGS: 4 16:06:30 -197.493877 0.0685
BFGS: 5 16:06:30 -197.497325 0.0495
BFGS: 6 16:06:30 -197.499954 0.0288
BFGS: 7 16:06:30 -197.501091 0.0301
BFGS: 8 16:06:30 -197.501315 0.0272
BFGS: 9 16:06:30 -197.501421 0.0225
BFGS: 10 16:06:30 -197.501577 0.0122
BFGS: 11 16:06:30 -197.501702 0.0107
BFGS: 12 16:06:30 -197.501770 0.0112
BFGS: 13 16:06:30 -197.501806 0.0115
BFGS: 14 16:06:30 -197.501848 0.0116
BFGS: 15 16:06:30 -197.501900 0.0114
BFGS: 16 16:06:30 -197.501939 0.0108
BFGS: 17 16:06:30 -197.501961 0.0107
BFGS: 18 16:06:30 -197.501980 0.0110
BFGS: 19 16:06:30 -197.502020 0.0114
BFGS: 20 16:06:30 -197.502115 0.0148
BFGS: 21 16:06:30 -197.502328 0.0183
BFGS: 22 16:06:30 -197.502704 0.0192
BFGS: 23 16:06:30 -197.503127 0.0177
BFGS: 24 16:06:30 -197.503353 0.0177
BFGS: 25 16:06:30 -197.503403 0.0170
BFGS: 26 16:06:30 -197.503413 0.0165
BFGS: 27 16:06:30 -197.503429 0.0159
BFGS: 28 16:06:31 -197.503470 0.0146
BFGS: 29 16:06:31 -197.503562 0.0119
BFGS: 30 16:06:31 -197.503736 0.0084
BFGS: 31 16:06:31 -197.503954 0.0076
BFGS: 32 16:06:31 -197.504087 0.0037
BFGS: 33 16:06:32 -197.504117 0.0008
BFGS: 34 16:06:33 -197.504119 0.0001
BFGS: 35 16:06:33 -197.504119 0.0000
BFGS: 36 16:06:34 -197.504119 0.0000
BFGS: 37 16:06:35 -197.504119 0.0000
BFGS: 38 16:06:35 -197.504119 0.0000
BFGS: 39 16:06:36 -197.504119 0.0000
Minimization converged after 39 steps.
Maximum force component: 1.8267427547476642e-09 eV/Angstrom
Maximum stress component: 2.7286814003193537e-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', '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 = [[0.00000000e+00 1.06510114e-32 3.76626300e-33]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[1.10509794e-16 6.57246843e-32 6.25000000e-01]
[6.02503902e-17 8.47937246e-17 3.75000000e-01]
[6.66666667e-01 3.33333333e-01 9.58333333e-01]
[6.66666667e-01 3.33333333e-01 7.08333333e-01]
[3.33333333e-01 6.66666667e-01 2.91666667e-01]
[3.33333333e-01 6.66666667e-01 4.16666667e-02]
[5.00000000e-01 1.12670887e-31 5.00000000e-01]
[7.69024489e-16 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[1.10920844e-16 1.50227850e-31 7.61841230e-01]
[3.59461954e-17 3.28623422e-32 2.38158770e-01]
[6.66666667e-01 3.33333333e-01 9.51745628e-02]
[6.66666667e-01 3.33333333e-01 5.71492104e-01]
[3.33333333e-01 6.66666667e-01 4.28507896e-01]
[3.33333333e-01 6.66666667e-01 9.04825437e-01]
[5.15788306e-01 4.84211694e-01 2.46052924e-01]
[5.15788306e-01 3.15766120e-02 2.46052924e-01]
[9.68423388e-01 4.84211694e-01 2.46052924e-01]
[4.84211694e-01 5.15788306e-01 7.53947076e-01]
[3.15766120e-02 5.15788306e-01 7.53947076e-01]
[4.84211694e-01 9.68423388e-01 7.53947076e-01]
[1.82454973e-01 8.17545027e-01 5.79386257e-01]
[1.82454973e-01 3.64909945e-01 5.79386257e-01]
[6.35090055e-01 8.17545027e-01 5.79386257e-01]
[1.50878361e-01 8.49121639e-01 8.72804098e-02]
[6.98243279e-01 8.49121639e-01 8.72804098e-02]
[1.50878361e-01 3.01756721e-01 8.72804098e-02]
[8.49121639e-01 1.50878361e-01 9.12719590e-01]
[8.49121639e-01 6.98243279e-01 9.12719590e-01]
[3.01756721e-01 1.50878361e-01 9.12719590e-01]
[8.17545027e-01 1.82454973e-01 4.20613743e-01]
[3.64909945e-01 1.82454973e-01 4.20613743e-01]
[8.17545027e-01 6.35090055e-01 4.20613743e-01]]
cellpar = Cell([[6.063443711901878, 4.3326866016182435e-18, -8.161519238227925e-17], [-3.0317218559509396, 5.2510962889240425, -1.6560637552328216e-16], [-1.0918475678280587e-15, -5.879596556544109e-16, 14.852343179273515]])
forces = [[ 1.66083809e-32 4.02738804e-47 -1.01705147e-30]
[ 2.39254406e-47 1.28838441e-47 -3.25456469e-31]
[ 7.17763217e-47 3.86515322e-47 -9.76369407e-31]
[-1.34290599e-25 -7.23150862e-26 1.82674275e-09]
[ 1.34290300e-25 7.23151438e-26 -1.82674275e-09]
[-1.34290599e-25 -7.23150862e-26 1.82674275e-09]
[ 1.34290466e-25 7.23149712e-26 -1.82674275e-09]
[-1.34290433e-25 -7.23153739e-26 1.82674275e-09]
[ 1.34290466e-25 7.23149712e-26 -1.82674275e-09]
[ 3.07255046e-31 -6.90397429e-31 2.03410293e-31]
[ 3.32167618e-31 -1.15066238e-31 -2.03410293e-32]
[-1.66083809e-31 -1.72599357e-31 -3.25456469e-31]
[-4.31817903e-31 1.30192126e-48 -4.06820586e-32]
[ 3.32167618e-31 7.48451555e-48 -1.83069264e-31]
[-6.97551997e-31 2.87665595e-31 1.01705147e-31]
[ 3.32167618e-31 -6.90397429e-31 1.62728235e-31]
[ 3.32167618e-31 -1.15066238e-31 5.20646172e-50]
[-1.66083809e-31 -1.72599357e-31 -3.25456469e-31]
[ 1.06177914e-25 5.71770263e-26 -1.44433563e-09]
[-1.06178052e-25 -5.71769670e-26 1.44433563e-09]
[ 1.06177898e-25 5.71770245e-26 -1.44433563e-09]
[-1.06178052e-25 -5.71769670e-26 1.44433563e-09]
[ 1.06177952e-25 5.71770245e-26 -1.44433563e-09]
[-1.06178052e-25 -5.71769670e-26 1.44433563e-09]
[-3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 2.40978324e-26 -3.53678657e-11 -1.52271242e-10]
[ 3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-1.91998216e-26 3.53678657e-11 1.52271242e-10]
[-3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 1.91998216e-26 -3.53678657e-11 -1.52271242e-10]
[ 3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-1.27374731e-26 3.53678657e-11 1.52271242e-10]
[-3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 1.91998216e-26 -3.53678657e-11 -1.52271242e-10]
[ 3.06294701e-11 1.76839328e-11 -1.52271242e-10]
[ 3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-3.06294701e-11 -1.76839328e-11 1.52271242e-10]
[-1.91998216e-26 3.53678657e-11 1.52271242e-10]]
stress = [-2.72868140e-11 -2.72868140e-11 8.58015036e-12 7.19634289e-26
2.32957626e-26 1.28646184e-26]
energy per atom = -4.7024790141718205
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B4_hR14_166_acd_ch, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.