element(s):
['N', 'O']
AFLOW prototype label:
AB2_cI36_199_b_c
Parameter names:
['a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0534', '0.34734597', '0.39674742', '0.81678195', '0.90023643']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'O']
representative atom coordinates = [[0.34734597 0. 0.25 ]
[0.89674742 0.31678195 0.40023643]]
spacegroup = 199
cell = [[9.0534, 0, 0], [0, 9.0534, 0], [0, 0, 9.0534]]
=========================================
Step Time Energy fmax
BFGS: 0 14:07:15 -126.116744 10.215701
BFGS: 1 14:07:15 -121.654472 3.416890
BFGS: 2 14:07:15 -125.181546 2.889787
BFGS: 3 14:07:16 -127.296728 2.656761
BFGS: 4 14:07:16 -128.202699 1.487143
BFGS: 5 14:07:16 -128.497802 0.333080
BFGS: 6 14:07:17 -128.512995 0.043022
BFGS: 7 14:07:17 -128.513630 0.041160
BFGS: 8 14:07:17 -128.529878 0.196477
BFGS: 9 14:07:17 -128.543421 0.302677
BFGS: 10 14:07:17 -128.561892 0.312121
BFGS: 11 14:07:17 -128.583143 0.137198
BFGS: 12 14:07:17 -128.588831 0.029830
BFGS: 13 14:07:18 -128.589831 0.028917
BFGS: 14 14:07:18 -128.590032 0.019299
BFGS: 15 14:07:19 -128.590125 0.013282
BFGS: 16 14:07:19 -128.590457 0.020465
BFGS: 17 14:07:19 -128.591246 0.051697
BFGS: 18 14:07:19 -128.593308 0.103626
BFGS: 19 14:07:19 -128.597758 0.164018
BFGS: 20 14:07:19 -128.604182 0.179710
BFGS: 21 14:07:19 -128.608431 0.104516
BFGS: 22 14:07:19 -128.609788 0.017513
BFGS: 23 14:07:19 -128.609835 0.005822
BFGS: 24 14:07:19 -128.609833 0.005750
BFGS: 25 14:07:20 -128.609832 0.005677
BFGS: 26 14:07:20 -128.609837 0.005595
BFGS: 27 14:07:20 -128.609860 0.005435
BFGS: 28 14:07:20 -128.609933 0.005139
BFGS: 29 14:07:20 -128.610137 0.006748
BFGS: 30 14:07:20 -128.610615 0.009954
BFGS: 31 14:07:20 -128.611173 0.012905
BFGS: 32 14:07:20 -128.611780 0.014581
BFGS: 33 14:07:20 -128.612387 0.013756
BFGS: 34 14:07:20 -128.612904 0.009452
BFGS: 35 14:07:21 -128.613165 0.000946
BFGS: 36 14:07:21 -128.613166 0.000248
BFGS: 37 14:07:21 -128.613165 0.000014
BFGS: 38 14:07:21 -128.613165 0.000002
BFGS: 39 14:07:21 -128.613165 0.000000
BFGS: 40 14:07:21 -128.613165 0.000000
Minimization converged after 40 steps.
Maximum force component: 2.031309658673706e-09 eV/Angstrom
Maximum stress component: 1.7650425017684192e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[3.18765799e-01 0.00000000e+00 2.50000000e-01]
[1.81234201e-01 8.65415201e-34 7.50000000e-01]
[6.81234201e-01 5.00000000e-01 2.50000000e-01]
[8.18765799e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.18765799e-01 1.54068126e-32]
[7.50000000e-01 1.81234201e-01 1.02575204e-33]
[2.50000000e-01 6.81234201e-01 5.00000000e-01]
[7.50000000e-01 8.18765799e-01 5.00000000e-01]
[6.63476048e-33 2.50000000e-01 3.18765799e-01]
[6.88963704e-33 7.50000000e-01 1.81234201e-01]
[5.00000000e-01 2.50000000e-01 6.81234201e-01]
[5.00000000e-01 7.50000000e-01 8.18765799e-01]
[9.07843525e-01 3.28808289e-01 3.97318154e-01]
[5.92156475e-01 6.71191711e-01 8.97318154e-01]
[9.21564746e-02 8.28808289e-01 1.02681846e-01]
[4.07843525e-01 1.71191711e-01 6.02681846e-01]
[3.97318154e-01 9.07843525e-01 3.28808289e-01]
[8.97318154e-01 5.92156475e-01 6.71191711e-01]
[1.02681846e-01 9.21564746e-02 8.28808289e-01]
[6.02681846e-01 4.07843525e-01 1.71191711e-01]
[3.28808289e-01 3.97318154e-01 9.07843525e-01]
[6.71191711e-01 8.97318154e-01 5.92156475e-01]
[8.28808289e-01 1.02681846e-01 9.21564746e-02]
[1.71191711e-01 6.02681846e-01 4.07843525e-01]
[4.07843525e-01 8.28808289e-01 8.97318154e-01]
[9.21564746e-02 1.71191711e-01 3.97318154e-01]
[5.92156475e-01 3.28808289e-01 6.02681846e-01]
[9.07843525e-01 6.71191711e-01 1.02681846e-01]
[8.97318154e-01 4.07843525e-01 8.28808289e-01]
[3.97318154e-01 9.21564746e-02 1.71191711e-01]
[6.02681846e-01 5.92156475e-01 3.28808289e-01]
[1.02681846e-01 9.07843525e-01 6.71191711e-01]
[8.28808289e-01 8.97318154e-01 4.07843525e-01]
[1.71191711e-01 3.97318154e-01 9.21564746e-02]
[3.28808289e-01 6.02681846e-01 5.92156475e-01]
[6.71191711e-01 1.02681846e-01 9.07843525e-01]]
cellpar = Cell([8.937838078474865, 8.937838078474865, 8.937838078474865])
forces = [[ 2.03130966e-09 -2.35023701e-30 0.00000000e+00]
[-2.03130966e-09 -2.35023701e-30 0.00000000e+00]
[-2.03130966e-09 2.93779627e-30 3.23157589e-30]
[ 2.03130966e-09 2.93779627e-30 2.93779627e-30]
[ 0.00000000e+00 2.03130966e-09 2.35023701e-30]
[ 4.70047402e-30 -2.03130966e-09 2.35023701e-30]
[-1.17511851e-30 -2.03130966e-09 1.17511851e-30]
[-2.35023701e-30 2.03130966e-09 -1.17511851e-30]
[ 4.70047402e-30 0.00000000e+00 2.03130966e-09]
[ 2.35023701e-30 2.35023701e-30 -2.03130966e-09]
[ 1.76267776e-30 -8.81338880e-31 -2.03130966e-09]
[-1.46889813e-30 -2.05645739e-30 2.03130966e-09]
[-1.46514659e-09 1.33926717e-09 -7.67415109e-10]
[ 1.46514659e-09 -1.33926717e-09 -7.67415109e-10]
[ 1.46514659e-09 1.33926717e-09 7.67415109e-10]
[-1.46514659e-09 -1.33926717e-09 7.67415109e-10]
[-7.67415109e-10 -1.46514659e-09 1.33926717e-09]
[-7.67415109e-10 1.46514659e-09 -1.33926717e-09]
[ 7.67415109e-10 1.46514659e-09 1.33926717e-09]
[ 7.67415109e-10 -1.46514659e-09 -1.33926717e-09]
[ 1.33926717e-09 -7.67415109e-10 -1.46514659e-09]
[-1.33926717e-09 -7.67415109e-10 1.46514659e-09]
[ 1.33926717e-09 7.67415109e-10 1.46514659e-09]
[-1.33926717e-09 7.67415109e-10 -1.46514659e-09]
[-1.46514659e-09 1.33926717e-09 -7.67415109e-10]
[ 1.46514659e-09 -1.33926717e-09 -7.67415109e-10]
[ 1.46514659e-09 1.33926717e-09 7.67415109e-10]
[-1.46514659e-09 -1.33926717e-09 7.67415109e-10]
[-7.67415109e-10 -1.46514659e-09 1.33926717e-09]
[-7.67415109e-10 1.46514659e-09 -1.33926717e-09]
[ 7.67415109e-10 1.46514659e-09 1.33926717e-09]
[ 7.67415109e-10 -1.46514659e-09 -1.33926717e-09]
[ 1.33926717e-09 -7.67415109e-10 -1.46514659e-09]
[-1.33926717e-09 -7.67415109e-10 1.46514659e-09]
[ 1.33926717e-09 7.67415109e-10 1.46514659e-09]
[-1.33926717e-09 7.67415109e-10 -1.46514659e-09]]
stress = [-1.7650425e-11 -1.7650425e-11 -1.7650425e-11 0.0000000e+00
0.0000000e+00 0.0000000e+00]
energy per atom = -3.479641604503895
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0