element(s):
['Li', 'S']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.7213']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Li', 'S']
representative atom coordinates = [[0.25 0.25 0.25]
[0. 0. 0. ]]
spacegroup = 225
cell = [[5.7213, 0, 0], [0, 5.7213, 0], [0, 0, 5.7213]]
=========================================
Step Time Energy fmax
BFGS: 0 16:35:12 -101.185508 10.516614
BFGS: 1 16:35:13 -102.760663 10.482172
BFGS: 2 16:35:14 -104.329129 10.427113
BFGS: 3 16:35:15 -105.887668 10.349465
BFGS: 4 16:35:16 -107.432733 10.247093
BFGS: 5 16:35:17 -108.965571 10.186873
BFGS: 6 16:35:18 -110.482224 10.030028
BFGS: 7 16:35:19 -111.972972 9.841017
BFGS: 8 16:35:19 -113.432775 9.616921
BFGS: 9 16:35:20 -114.856136 9.354577
BFGS: 10 16:35:21 -116.239056 9.068020
BFGS: 11 16:35:22 -117.573688 8.719188
BFGS: 12 16:35:23 -118.852346 8.321009
BFGS: 13 16:35:24 -120.067308 7.869158
BFGS: 14 16:35:25 -121.210176 7.358953
BFGS: 15 16:35:26 -122.271823 6.785328
BFGS: 16 16:35:27 -123.242330 6.142804
BFGS: 17 16:35:27 -124.110924 5.425452
BFGS: 18 16:35:28 -124.865904 4.626852
BFGS: 19 16:35:30 -125.497318 3.759085
BFGS: 20 16:35:30 -125.989639 2.783315
BFGS: 21 16:35:32 -126.327074 1.697804
BFGS: 22 16:35:33 -126.493350 0.499667
BFGS: 23 16:35:34 -126.507980 0.035522
BFGS: 24 16:35:35 -126.508052 0.000672
BFGS: 25 16:35:36 -126.508052 0.000001
BFGS: 26 16:35:37 -126.508052 0.000000
Minimization converged after 26 steps.
Maximum force component: 1.2852248143724135e-29 eV/Angstrom
Maximum stress component: 1.7043735112052636e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S']
basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[0.00000000e+00 1.00000000e+00 1.00000000e+00]
[1.58277563e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.00000000e+00]]
cellpar = Cell([[5.187553456294224, -2.991511343192493e-32, 2.05703921328534e-33], [-2.8602016095058716e-32, 5.187553456294224, 1.9262423401173734e-17], [5.127559651107364e-33, 1.9262423401173743e-17, 5.187553456294224]])
forces = [[ 3.41021510e-31 -6.64991944e-30 1.03585284e-29]
[ 2.09941367e-30 1.07848052e-29 1.01880176e-29]
[-4.09225812e-30 -5.79736566e-30 -6.47940868e-30]
[ 3.41021510e-31 8.61079312e-30 -1.10831991e-29]
[ 2.64291670e-30 -6.47940868e-30 -8.86655925e-30]
[-1.15094759e-30 9.33546383e-30 -9.20758076e-30]
[ 4.26276887e-31 1.07848052e-29 1.25964820e-29]
[ 2.40846441e-30 -8.35502699e-30 1.28522481e-29]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.70437351e-12 -1.70437351e-12 -1.70437351e-12 -1.29011207e-29
-8.01154676e-61 1.41427465e-60]
energy per atom = -10.542337672529014
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0