element(s):
['C']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4773', '0.15607601']
model name:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.15607601 0.15607601 0.15607601]]
spacegroup = 206
cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]]
=========================================
Step Time Energy fmax
BFGS: 0 16:36:03 -54.988799 25.411167
BFGS: 1 16:36:03 -61.567719 23.983424
BFGS: 2 16:36:03 -65.712616 22.668037
BFGS: 3 16:36:03 -69.237662 21.339521
BFGS: 4 16:36:03 -72.335426 19.990618
BFGS: 5 16:36:03 -75.104865 18.592866
BFGS: 6 16:36:03 -77.609493 17.091122
BFGS: 7 16:36:03 -79.887407 15.421843
BFGS: 8 16:36:04 -81.948653 13.546093
BFGS: 9 16:36:04 -83.768947 11.469800
BFGS: 10 16:36:04 -85.302911 9.232940
BFGS: 11 16:36:04 -86.510422 6.885275
BFGS: 12 16:36:04 -87.367248 4.473743
BFGS: 13 16:36:04 -87.861352 2.043027
BFGS: 14 16:36:04 -88.016311 0.822876
BFGS: 15 16:36:04 -88.094008 0.757879
BFGS: 16 16:36:04 -88.212855 0.619981
BFGS: 17 16:36:04 -88.308802 0.489383
BFGS: 18 16:36:04 -88.382339 0.362812
BFGS: 19 16:36:04 -88.434270 0.240449
BFGS: 20 16:36:04 -88.465351 0.122073
BFGS: 21 16:36:04 -88.476325 0.007356
BFGS: 22 16:36:04 -88.476360 0.000140
BFGS: 23 16:36:04 -88.476360 0.000000
BFGS: 24 16:36:04 -88.476360 0.000000
Minimization converged after 24 steps.
Maximum force component: 2.0577304458487757e-10 eV/Angstrom
Maximum stress component: 1.731163687244808e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.15114445 0.15114445 0.15114445]
[0.34885555 0.84885555 0.65114445]
[0.84885555 0.65114445 0.34885555]
[0.65114445 0.34885555 0.84885555]
[0.65114445 0.65114445 0.65114445]
[0.84885555 0.34885555 0.15114445]
[0.34885555 0.15114445 0.84885555]
[0.15114445 0.84885555 0.34885555]
[0.84885555 0.84885555 0.84885555]
[0.65114445 0.15114445 0.34885555]
[0.15114445 0.34885555 0.65114445]
[0.34885555 0.65114445 0.15114445]
[0.34885555 0.34885555 0.34885555]
[0.15114445 0.65114445 0.84885555]
[0.65114445 0.84885555 0.15114445]
[0.84885555 0.15114445 0.65114445]]
cellpar = Cell([[4.763443329057288, -2.4834161040896768e-36, 0.0], [-1.4279089429696917e-35, 4.763443329057288, 0.0], [0.0, 0.0, 4.763443329057288]])
forces = [[ 2.05773045e-10 2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 -2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 -2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 -2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 -2.05773045e-10 -2.05773045e-10]
[-2.05773045e-10 -2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 -2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 -2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 2.05773045e-10 -2.05773045e-10]
[ 2.05773045e-10 -2.05773045e-10 2.05773045e-10]
[-2.05773045e-10 2.05773045e-10 2.05773045e-10]]
stress = [-1.73116369e-11 -1.73116369e-11 -1.73116369e-11 0.00000000e+00
0.00000000e+00 2.89719136e-33]
energy per atom = -5.529772502281547
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0