element(s):
['Si']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/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:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 16:16:04 -102.395293 1.439332
BFGS: 1 16:16:05 -102.706368 1.094703
BFGS: 2 16:16:05 -103.182037 0.908416
BFGS: 3 16:16:05 -103.523793 0.765964
BFGS: 4 16:16:05 -103.887170 0.924415
BFGS: 5 16:16:05 -104.339707 1.237964
BFGS: 6 16:16:05 -104.865317 1.481978
BFGS: 7 16:16:05 -105.405659 1.501540
BFGS: 8 16:16:06 -105.873252 1.131554
BFGS: 9 16:16:06 -106.143725 0.425246
BFGS: 10 16:16:07 -106.172529 0.438532
BFGS: 11 16:16:07 -106.177650 0.356621
BFGS: 12 16:16:08 -106.181038 0.336679
BFGS: 13 16:16:08 -106.197879 0.264192
BFGS: 14 16:16:08 -106.210874 0.210671
BFGS: 15 16:16:08 -106.220717 0.167189
BFGS: 16 16:16:09 -106.227821 0.129871
BFGS: 17 16:16:09 -106.232721 0.096942
BFGS: 18 16:16:09 -106.236261 0.116843
BFGS: 19 16:16:09 -106.239356 0.136274
BFGS: 20 16:16:10 -106.244087 0.148799
BFGS: 21 16:16:10 -106.247550 0.140329
BFGS: 22 16:16:11 -106.250451 0.120458
BFGS: 23 16:16:11 -106.252932 0.100390
BFGS: 24 16:16:12 -106.255372 0.085681
BFGS: 25 16:16:12 -106.258104 0.077910
BFGS: 26 16:16:12 -106.262141 0.107395
BFGS: 27 16:16:12 -106.266782 0.117254
BFGS: 28 16:16:13 -106.272286 0.105534
BFGS: 29 16:16:13 -106.277914 0.060733
BFGS: 30 16:16:14 -106.279519 0.018318
BFGS: 31 16:16:14 -106.279760 0.002992
BFGS: 32 16:16:14 -106.279778 0.000619
BFGS: 33 16:16:14 -106.279779 0.000174
BFGS: 34 16:16:15 -106.279779 0.000044
BFGS: 35 16:16:15 -106.279779 0.000005
BFGS: 36 16:16:15 -106.279779 0.000001
BFGS: 37 16:16:16 -106.279779 0.000000
BFGS: 38 16:16:16 -106.279779 0.000000
BFGS: 39 16:16:16 -106.279779 0.000000
BFGS: 40 16:16:16 -106.279779 0.000000
Minimization converged after 40 steps.
Maximum force component: 4.050425744805965e-09 eV/Angstrom
Maximum stress component: 1.1268734074106041e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0.20471191]
[0.66666667 0.33333333 0.53804524]
[0.33333333 0.66666667 0.87137857]
[1. 1. 0.79528809]
[0.66666667 0.33333333 0.12862143]
[0.33333333 0.66666667 0.46195476]
[0.73490397 0.76509603 0.26509603]
[0.23490397 0.96980794 0.26509603]
[0.03019206 0.26509603 0.26509603]
[0.40157064 0.09842936 0.59842936]
[0.90157064 0.30314127 0.59842936]
[0.69685873 0.59842936 0.59842936]
[0.0682373 0.4317627 0.9317627 ]
[0.5682373 0.6364746 0.9317627 ]
[0.3635254 0.9317627 0.9317627 ]
[0.26509603 0.23490397 0.73490397]
[0.76509603 0.03019206 0.73490397]
[0.96980794 0.73490397 0.73490397]
[0.9317627 0.5682373 0.0682373 ]
[0.4317627 0.3635254 0.0682373 ]
[0.6364746 0.0682373 0.0682373 ]
[0.59842936 0.90157064 0.40157064]
[0.09842936 0.69685873 0.40157064]
[0.30314127 0.40157064 0.40157064]]
cellpar = Cell([[9.498582529376684, -1.4130593289801705e-13, 4.6127036871299214e-17], [-4.749291264688221, 8.226013770383325, 4.979018728856481e-17], [2.7152608752267565e-17, 4.79451605064603e-15, 5.816670119562482]])
forces = [[-1.89311807e-26 -3.33865708e-24 -4.05042574e-09]
[-1.89309725e-26 -3.33865672e-24 -4.05042574e-09]
[-1.89309725e-26 -3.33865672e-24 -4.05042574e-09]
[ 1.89218143e-26 3.33865240e-24 4.05042574e-09]
[ 1.89213981e-26 3.33865095e-24 4.05042574e-09]
[ 1.89209818e-26 3.33865095e-24 4.05042574e-09]
[ 1.23749349e-09 -1.62781081e-09 -4.16684390e-10]
[ 7.90978773e-10 1.88560620e-09 -4.16684390e-10]
[-2.02847226e-09 -2.57795391e-10 -4.16684390e-10]
[ 1.23749349e-09 -1.62781081e-09 -4.16684390e-10]
[ 7.90978773e-10 1.88560620e-09 -4.16684390e-10]
[-2.02847226e-09 -2.57795391e-10 -4.16684390e-10]
[ 1.23749349e-09 -1.62781081e-09 -4.16684390e-10]
[ 7.90978773e-10 1.88560620e-09 -4.16684390e-10]
[-2.02847226e-09 -2.57795391e-10 -4.16684390e-10]
[-1.23749349e-09 1.62781081e-09 4.16684390e-10]
[-7.90978773e-10 -1.88560620e-09 4.16684390e-10]
[ 2.02847226e-09 2.57795391e-10 4.16684390e-10]
[-1.23749349e-09 1.62781081e-09 4.16684390e-10]
[-7.90978773e-10 -1.88560620e-09 4.16684390e-10]
[ 2.02847226e-09 2.57795391e-10 4.16684390e-10]
[-1.23749349e-09 1.62781081e-09 4.16684390e-10]
[-7.90978773e-10 -1.88560620e-09 4.16684390e-10]
[ 2.02847226e-09 2.57795391e-10 4.16684390e-10]]
stress = [-1.12687341e-10 -1.12687341e-10 5.61009790e-11 1.22036823e-25
1.05242175e-26 -7.56726265e-26]
energy per atom = -4.428324112956787
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.