element(s):
['C']
AFLOW prototype label:
A_cI16_229_f
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8764', '0.16261302']
model name:
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.16261302 0.16261302 0.16261302]]
spacegroup = 229
cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]]
=========================================
Step Time Energy fmax
BFGS: 0 16:42:15 -35.043632 17.046823
BFGS: 1 16:42:15 -52.007163 20.563810
BFGS: 2 16:42:15 -66.576491 12.430372
BFGS: 3 16:42:15 -69.317949 10.201370
BFGS: 4 16:42:15 -70.789179 9.104183
BFGS: 5 16:42:16 -72.084082 8.319433
BFGS: 6 16:42:16 -73.287209 7.680282
BFGS: 7 16:42:16 -74.414825 7.124285
BFGS: 8 16:42:16 -75.472269 6.621770
BFGS: 9 16:42:16 -76.462789 6.157598
BFGS: 10 16:42:16 -77.389240 5.723690
BFGS: 11 16:42:16 -78.254387 5.315444
BFGS: 12 16:42:16 -79.060919 4.929983
BFGS: 13 16:42:16 -79.811431 4.565292
BFGS: 14 16:42:16 -80.508414 4.219810
BFGS: 15 16:42:16 -81.154244 3.892228
BFGS: 16 16:42:16 -81.751189 3.581404
BFGS: 17 16:42:16 -82.301412 3.286307
BFGS: 18 16:42:17 -82.806972 3.006001
BFGS: 19 16:42:17 -83.269836 2.739631
BFGS: 20 16:42:17 -83.691881 2.486411
BFGS: 21 16:42:17 -84.074905 2.245622
BFGS: 22 16:42:17 -84.420626 2.016601
BFGS: 23 16:42:17 -84.730692 1.798740
BFGS: 24 16:42:17 -85.006684 1.591476
BFGS: 25 16:42:17 -85.250121 1.394289
BFGS: 26 16:42:17 -85.462462 1.206698
BFGS: 27 16:42:17 -85.645113 1.028250
BFGS: 28 16:42:17 -85.799426 0.858523
BFGS: 29 16:42:17 -85.926703 0.697116
BFGS: 30 16:42:17 -86.028201 0.543642
BFGS: 31 16:42:17 -86.105131 0.397723
BFGS: 32 16:42:17 -86.158662 0.258967
BFGS: 33 16:42:17 -86.189923 0.126920
BFGS: 34 16:42:18 -86.199980 0.007716
BFGS: 35 16:42:18 -86.200004 0.002113
BFGS: 36 16:42:18 -86.200004 0.000955
BFGS: 37 16:42:18 -86.200004 0.000111
BFGS: 38 16:42:18 -86.200004 0.000002
BFGS: 39 16:42:18 -86.200004 0.000001
BFGS: 40 16:42:18 -86.200004 0.000000
BFGS: 41 16:42:18 -86.200004 0.000000
Minimization converged after 41 steps.
Maximum force component: 4.728487655073513e-10 eV/Angstrom
Maximum stress component: 4.0787405906640904e-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 = [[0.16402814 0.16402814 0.16402814]
[0.83597186 0.83597186 0.16402814]
[0.83597186 0.16402814 0.83597186]
[0.16402814 0.83597186 0.83597186]
[0.16402814 0.16402814 0.83597186]
[0.83597186 0.83597186 0.83597186]
[0.16402814 0.83597186 0.16402814]
[0.83597186 0.16402814 0.16402814]
[0.66402814 0.66402814 0.66402814]
[0.33597186 0.33597186 0.66402814]
[0.33597186 0.66402814 0.33597186]
[0.66402814 0.33597186 0.33597186]
[0.66402814 0.66402814 0.33597186]
[0.33597186 0.33597186 0.33597186]
[0.66402814 0.33597186 0.66402814]
[0.33597186 0.66402814 0.66402814]]
cellpar = Cell([[5.38324940479048, 2.516320556048094e-32, 2.5180164363020365e-33], [2.373097119351785e-32, 5.38324940479048, 6.11061312243811e-18], [-2.491691405920234e-33, 6.110613122438132e-18, 5.38324940479048]])
forces = [[-4.72848766e-10 -4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 -4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 -4.72848766e-10 4.72848766e-10]
[ 4.72848766e-10 4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 -4.72848766e-10 -4.72848766e-10]
[-4.72848766e-10 -4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 -4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 -4.72848766e-10 4.72848766e-10]
[ 4.72848766e-10 4.72848766e-10 4.72848766e-10]
[-4.72848766e-10 4.72848766e-10 -4.72848766e-10]
[ 4.72848766e-10 -4.72848766e-10 -4.72848766e-10]]
stress = [ 4.07874059e-11 4.07874059e-11 4.07874059e-11 -5.48934186e-30
-1.36107305e-32 -1.38158484e-50]
energy per atom = -5.387500263312265
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0