element(s):
['O']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.6456414', '3.197122', '0.052910347']
Parameter values for parameter set 1:
['3.4437661', '3.3578167', '0.053331807']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O']
representative atom coordinates = [[0. 0. 0.55291035]]
spacegroup = 166
cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]]
=========================================
Step Time Energy fmax
BFGS: 0 15:04:30 -16.813227 2.226441
BFGS: 1 15:04:30 -16.771061 2.678684
BFGS: 2 15:04:30 -16.918509 0.169291
BFGS: 3 15:04:30 -16.919580 0.169313
BFGS: 4 15:04:30 -16.938823 0.331556
BFGS: 5 15:04:30 -16.956793 0.514969
BFGS: 6 15:04:30 -16.974893 0.642515
BFGS: 7 15:04:30 -16.993241 0.731261
BFGS: 8 15:04:30 -17.011756 0.793519
BFGS: 9 15:04:30 -17.030312 0.835477
BFGS: 10 15:04:30 -17.048755 0.860659
BFGS: 11 15:04:30 -17.066910 0.871243
BFGS: 12 15:04:30 -17.084577 0.868574
BFGS: 13 15:04:30 -17.101537 0.853381
BFGS: 14 15:04:30 -17.117546 0.825853
BFGS: 15 15:04:30 -17.132337 0.785642
BFGS: 16 15:04:30 -17.145614 0.731758
BFGS: 17 15:04:30 -17.157046 0.662275
BFGS: 18 15:04:30 -17.166262 0.573571
BFGS: 19 15:04:31 -17.172842 0.457957
BFGS: 20 15:04:31 -17.176313 0.291993
BFGS: 21 15:04:31 -17.177195 0.211226
BFGS: 22 15:04:31 -17.178683 0.050208
BFGS: 23 15:04:31 -17.178950 0.075216
BFGS: 24 15:04:31 -17.179061 0.073235
BFGS: 25 15:04:31 -17.179244 0.065524
BFGS: 26 15:04:31 -17.179692 0.050760
BFGS: 27 15:04:31 -17.180663 0.033786
BFGS: 28 15:04:31 -17.182311 0.032279
BFGS: 29 15:04:31 -17.184029 0.020621
BFGS: 30 15:04:31 -17.184749 0.019737
BFGS: 31 15:04:31 -17.184895 0.012019
BFGS: 32 15:04:31 -17.184917 0.001579
BFGS: 33 15:04:31 -17.184918 0.000102
BFGS: 34 15:04:31 -17.184918 0.000000
BFGS: 35 15:04:31 -17.184918 0.000000
Minimization converged after 35 steps.
Maximum force component: 2.0825554096960904e-09 eV/Angstrom
Maximum stress component: 1.0550580036797379e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O']
basis = [[3.14438122e-17 6.28876245e-17 5.58387891e-01]
[4.72597431e-17 2.18432350e-16 4.41612109e-01]
[6.66666667e-01 3.33333333e-01 8.91721225e-01]
[6.66666667e-01 3.33333333e-01 7.74945442e-01]
[3.33333333e-01 6.66666667e-01 2.25054558e-01]
[3.33333333e-01 6.66666667e-01 1.08278775e-01]]
cellpar = Cell([[3.0933513396172527, 5.272688613884866e-17, -7.624531406330849e-16], [-1.5466756698086264, 2.6789208429391667, -1.9469015975117452e-15], [-2.5211968637480314e-15, -7.796698077401626e-15, 10.81712719735562]])
forces = [[ 4.85390626e-25 1.50105064e-24 -2.08255541e-09]
[-4.85390624e-25 -1.50105065e-24 2.08255541e-09]
[ 4.85390625e-25 1.50105065e-24 -2.08255541e-09]
[-4.85390623e-25 -1.50105065e-24 2.08255541e-09]
[ 4.85390625e-25 1.50105065e-24 -2.08255541e-09]
[-4.85390623e-25 -1.50105065e-24 2.08255541e-09]]
stress = [ 5.17143135e-12 5.17143135e-12 -1.05505800e-11 -1.50946430e-26
1.53243696e-26 2.40528184e-28]
energy per atom = -2.757071335156377
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O']
representative atom coordinates = [[0. 0. 0.55333181]]
spacegroup = 166
cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]]
=========================================
Step Time Energy fmax
BFGS: 0 15:04:32 -16.931803 2.215253
BFGS: 1 15:04:32 -16.889687 2.668567
BFGS: 2 15:04:32 -17.035767 0.152084
BFGS: 3 15:04:32 -17.036662 0.151906
BFGS: 4 15:04:32 -17.053236 0.370774
BFGS: 5 15:04:32 -17.068132 0.570118
BFGS: 6 15:04:32 -17.083141 0.682800
BFGS: 7 15:04:32 -17.098258 0.744177
BFGS: 8 15:04:32 -17.113229 0.769476
BFGS: 9 15:04:32 -17.127740 0.766374
BFGS: 10 15:04:32 -17.141448 0.738811
BFGS: 11 15:04:32 -17.153988 0.688224
BFGS: 12 15:04:32 -17.164967 0.613791
BFGS: 13 15:04:32 -17.173940 0.511712
BFGS: 14 15:04:32 -17.180362 0.371960
BFGS: 15 15:04:32 -17.183409 0.158963
BFGS: 16 15:04:32 -17.183863 0.102542
BFGS: 17 15:04:32 -17.184256 0.018490
BFGS: 18 15:04:32 -17.184262 0.018432
BFGS: 19 15:04:32 -17.184874 0.011241
BFGS: 20 15:04:32 -17.184914 0.002388
BFGS: 21 15:04:32 -17.184917 0.000429
BFGS: 22 15:04:32 -17.184918 0.000066
BFGS: 23 15:04:32 -17.184918 0.000001
BFGS: 24 15:04:32 -17.184918 0.000000
BFGS: 25 15:04:32 -17.184918 0.000000
Minimization converged after 25 steps.
Maximum force component: 1.8287776360964527e-10 eV/Angstrom
Maximum stress component: 4.725264674805438e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O']
basis = [[0.00000000e+00 0.00000000e+00 5.58387891e-01]
[0.00000000e+00 7.44511949e-17 4.41612109e-01]
[6.66666667e-01 3.33333333e-01 8.91721225e-01]
[6.66666667e-01 3.33333333e-01 7.74945442e-01]
[3.33333333e-01 6.66666667e-01 2.25054558e-01]
[3.33333333e-01 6.66666667e-01 1.08278775e-01]]
cellpar = Cell([[3.0933513391838545, 7.762767300262356e-17, -4.698903803246301e-16], [-1.5466756695919273, 2.6789208425638322, -1.5298403217910292e-15], [-1.9312918542728926e-15, -6.688707624039649e-15, 10.817127204932394]])
forces = [[ 3.26510280e-26 1.13081398e-25 -1.82877764e-10]
[-3.26510302e-26 -1.13081402e-25 1.82877764e-10]
[ 3.26510294e-26 1.13081397e-25 -1.82877764e-10]
[-3.26510302e-26 -1.13081402e-25 1.82877764e-10]
[ 3.26510294e-26 1.13081397e-25 -1.82877764e-10]
[-3.26510315e-26 -1.13081402e-25 1.82877764e-10]]
stress = [-2.99448088e-13 -2.99448088e-13 4.72526467e-12 6.10756539e-27
-4.84338668e-27 1.35910060e-28]
energy per atom = -2.757071335156395
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0