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:
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 16:16:09 -102.146340 0.458811
BFGS: 1 16:16:10 -102.180062 0.360119
BFGS: 2 16:16:10 -102.245464 0.233995
BFGS: 3 16:16:10 -102.251926 0.232666
BFGS: 4 16:16:10 -100.182423 1.343877
BFGS: 5 16:16:10 -100.429825 1.273061
BFGS: 6 16:16:11 -100.860596 1.125411
BFGS: 7 16:16:11 -101.202321 0.981241
BFGS: 8 16:16:11 -101.480177 0.836054
BFGS: 9 16:16:12 -101.705082 0.686432
BFGS: 10 16:16:12 -101.881614 0.530321
BFGS: 11 16:16:12 -104.380915 1.929552
BFGS: 12 16:16:13 -104.945686 1.051282
BFGS: 13 16:16:13 -105.141361 0.303863
BFGS: 14 16:16:13 -105.149707 0.262811
BFGS: 15 16:16:13 -105.159646 0.237261
BFGS: 16 16:16:14 -105.167228 0.232859
BFGS: 17 16:16:14 -105.172805 0.237086
BFGS: 18 16:16:14 -105.179176 0.237226
BFGS: 19 16:16:14 -105.186350 0.220959
BFGS: 20 16:16:15 -105.192884 0.183375
BFGS: 21 16:16:15 -105.196456 0.145251
BFGS: 22 16:16:15 -105.198308 0.120955
BFGS: 23 16:16:15 -105.200512 0.096923
BFGS: 24 16:16:16 -105.204732 0.079408
BFGS: 25 16:16:16 -105.209616 0.085085
BFGS: 26 16:16:16 -105.214015 0.071799
BFGS: 27 16:16:16 -105.217303 0.050883
BFGS: 28 16:16:16 -105.218254 0.063296
BFGS: 29 16:16:17 -105.218481 0.064988
BFGS: 30 16:16:17 -105.218929 0.064353
BFGS: 31 16:16:17 -105.219586 0.059121
BFGS: 32 16:16:17 -105.220911 0.042537
BFGS: 33 16:16:18 -105.222274 0.034232
BFGS: 34 16:16:18 -105.222962 0.014188
BFGS: 35 16:16:18 -105.223080 0.002178
BFGS: 36 16:16:18 -105.223087 0.000277
BFGS: 37 16:16:18 -105.223087 0.000017
BFGS: 38 16:16:19 -105.223087 0.000001
BFGS: 39 16:16:19 -105.223087 0.000000
BFGS: 40 16:16:20 -105.223087 0.000000
BFGS: 41 16:16:20 -105.223087 0.000000
Minimization converged after 41 steps.
Maximum force component: 1.9851110315734686e-09 eV/Angstrom
Maximum stress component: 4.8975225103944063e-11 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 = [[1.11606564e-31 2.66582757e-31 2.01556340e-01]
[6.66666667e-01 3.33333333e-01 5.34889673e-01]
[3.33333333e-01 6.66666667e-01 8.68223007e-01]
[1.00000000e+00 1.00000000e+00 7.98443660e-01]
[6.66666667e-01 3.33333333e-01 1.31776993e-01]
[3.33333333e-01 6.66666667e-01 4.65110327e-01]
[7.33852113e-01 7.66147887e-01 2.66147887e-01]
[2.33852113e-01 9.67704227e-01 2.66147887e-01]
[3.22957733e-02 2.66147887e-01 2.66147887e-01]
[4.00518780e-01 9.94812200e-02 5.99481220e-01]
[9.00518780e-01 3.01037560e-01 5.99481220e-01]
[6.98962440e-01 5.99481220e-01 5.99481220e-01]
[6.71854467e-02 4.32814553e-01 9.32814553e-01]
[5.67185447e-01 6.34370893e-01 9.32814553e-01]
[3.65629107e-01 9.32814553e-01 9.32814553e-01]
[2.66147887e-01 2.33852113e-01 7.33852113e-01]
[7.66147887e-01 3.22957733e-02 7.33852113e-01]
[9.67704227e-01 7.33852113e-01 7.33852113e-01]
[9.32814553e-01 5.67185447e-01 6.71854467e-02]
[4.32814553e-01 3.65629107e-01 6.71854467e-02]
[6.34370893e-01 6.71854467e-02 6.71854467e-02]
[5.99481220e-01 9.00518780e-01 4.00518780e-01]
[9.94812200e-02 6.98962440e-01 4.00518780e-01]
[3.01037560e-01 4.00518780e-01 4.00518780e-01]]
cellpar = Cell([[9.396593528448683, 7.989025664578482e-15, 2.845519556272689e-17], [-4.6982967642243505, 8.137688704673005, 8.880086008225442e-17], [1.7018308877739627e-17, 4.763556907985386e-15, 5.754214866454772]])
forces = [[-5.87207075e-27 -1.64335006e-24 -1.98511103e-09]
[-5.87145304e-27 -1.64335006e-24 -1.98511103e-09]
[-5.87233457e-27 -1.64334961e-24 -1.98511103e-09]
[ 5.87176189e-27 1.64334953e-24 1.98511103e-09]
[ 5.87227666e-27 1.64334935e-24 1.98511103e-09]
[ 5.87176189e-27 1.64334953e-24 1.98511103e-09]
[-1.30621852e-09 1.52463904e-09 3.63339355e-10]
[-6.67266879e-10 -1.89353794e-09 3.63339355e-10]
[ 1.97348540e-09 3.68898902e-10 3.63339355e-10]
[-1.30621852e-09 1.52463904e-09 3.63339355e-10]
[-6.67266879e-10 -1.89353794e-09 3.63339355e-10]
[ 1.97348540e-09 3.68898902e-10 3.63339355e-10]
[-1.30621852e-09 1.52463904e-09 3.63339355e-10]
[-6.67266879e-10 -1.89353794e-09 3.63339355e-10]
[ 1.97348540e-09 3.68898902e-10 3.63339355e-10]
[ 1.30621852e-09 -1.52463904e-09 -3.63339355e-10]
[ 6.67266879e-10 1.89353794e-09 -3.63339355e-10]
[-1.97348540e-09 -3.68898902e-10 -3.63339355e-10]
[ 1.30621852e-09 -1.52463904e-09 -3.63339355e-10]
[ 6.67266879e-10 1.89353794e-09 -3.63339355e-10]
[-1.97348540e-09 -3.68898902e-10 -3.63339355e-10]
[ 1.30621852e-09 -1.52463904e-09 -3.63339355e-10]
[ 6.67266879e-10 1.89353794e-09 -3.63339355e-10]
[-1.97348540e-09 -3.68898902e-10 -3.63339355e-10]]
stress = [ 4.22755591e-11 4.22755591e-11 4.89752251e-11 -9.65116480e-27
8.72161882e-27 1.02223274e-26]
energy per atom = -4.384295285163559
===============================================
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.