element(s):
['Cs']
AFLOW prototype label:
A_oP4_62_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.8341', '0.7224781', '0.50089071', '0.87502512', '0.74006122']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cs']
representative atom coordinates = [[0.87502512 0.25 0.74006122]]
spacegroup = 62
cell = [[10.8341, 0, 0], [0, 7.8274, 0], [0, 0, 5.4267]]
=========================================
Step Time Energy fmax
BFGS: 0 17:04:08 -0.308297 0.6042
BFGS: 1 17:04:08 -0.323511 0.6253
BFGS: 2 17:04:08 -0.422433 0.7524
BFGS: 3 17:04:08 -0.540545 0.8847
BFGS: 4 17:04:08 -0.678482 1.0171
BFGS: 5 17:04:08 -0.836139 1.1441
BFGS: 6 17:04:08 -1.012592 1.2600
BFGS: 7 17:04:08 -1.206073 1.3663
BFGS: 8 17:04:08 -1.413987 1.4594
BFGS: 9 17:04:08 -1.632973 1.5277
BFGS: 10 17:04:08 -1.858971 1.5666
BFGS: 11 17:04:08 -2.087272 1.5719
BFGS: 12 17:04:08 -2.312517 1.5393
BFGS: 13 17:04:08 -2.528684 1.4634
BFGS: 14 17:04:09 -2.727340 1.3376
BFGS: 15 17:04:09 -2.900262 1.1528
BFGS: 16 17:04:09 -3.038121 0.8967
BFGS: 17 17:04:09 -3.129780 0.5538
BFGS: 18 17:04:09 -3.163375 0.1178
BFGS: 19 17:04:09 -3.163816 0.1074
BFGS: 20 17:04:09 -3.170091 0.0744
BFGS: 21 17:04:09 -3.170640 0.0431
BFGS: 22 17:04:09 -3.170852 0.0569
BFGS: 23 17:04:09 -3.171136 0.0692
BFGS: 24 17:04:09 -3.171719 0.0701
BFGS: 25 17:04:09 -3.172338 0.0680
BFGS: 26 17:04:09 -3.172712 0.0666
BFGS: 27 17:04:09 -3.172853 0.0509
BFGS: 28 17:04:09 -3.172968 0.0399
BFGS: 29 17:04:10 -3.173153 0.0454
BFGS: 30 17:04:10 -3.173382 0.0365
BFGS: 31 17:04:10 -3.173532 0.0157
BFGS: 32 17:04:10 -3.173568 0.0050
BFGS: 33 17:04:10 -3.173570 0.0006
BFGS: 34 17:04:10 -3.173570 0.0004
BFGS: 35 17:04:10 -3.173570 0.0004
BFGS: 36 17:04:10 -3.173570 0.0003
BFGS: 37 17:04:10 -3.173570 0.0003
BFGS: 38 17:04:10 -3.173570 0.0002
BFGS: 39 17:04:10 -3.173570 0.0001
BFGS: 40 17:04:10 -3.173570 0.0000
BFGS: 41 17:04:10 -3.173570 0.0000
BFGS: 42 17:04:10 -3.173570 0.0000
BFGS: 43 17:04:10 -3.173570 0.0000
Minimization converged after 43 steps.
Maximum force component: 1.8663276975835859e-10 eV/Angstrom
Maximum stress component: 1.0761041572435047e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cs', 'Cs', 'Cs', 'Cs']
basis = [[0.875 0.25 0.75 ]
[0.625 0.75 0.25 ]
[0.125 0.75 0.25 ]
[0.375 0.25 0.75 ]]
cellpar = Cell([[8.61078431619002, -1.1140083532020699e-35, 0.0], [-3.4727703593923164e-36, 6.088743981506339, 0.0], [0.0, 0.0, 4.305392157824996]])
forces = [[ 5.79078236e-11 -1.50099128e-31 -1.86632770e-10]
[-5.79078236e-11 1.50099128e-31 -1.86632770e-10]
[-5.79078236e-11 -1.50099128e-31 1.86632770e-10]
[ 5.79078236e-11 -1.50099128e-31 1.86632770e-10]]
stress = [ 4.47860856e-12 3.80162015e-12 -1.07610416e-11 0.00000000e+00
0.00000000e+00 1.47027075e-48]
energy per atom = -0.793392469422732
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP4_62_c, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.