element(s):
['Cl', 'Cs', 'Li']
AFLOW prototype label:
A3BC2_oI12_71_af_b_e
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.5809', '0.41664746', '0.36491825', '0.8088231', '0.77028491']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cl', 'Cl', 'Cs', 'Li']
representative atom coordinates = [[0. 0. 0. ]
[0.27028491 0.5 0. ]
[0. 0.5 0.5 ]
[0.8088231 0. 0. ]]
spacegroup = 71
cell = [[12.5809, 0, 0], [0, 4.591, 0], [0, 0, 5.2418]]
=========================================
Step Time Energy fmax
BFGS: 0 13:50:01 -88.166220 9.4904
BFGS: 1 13:50:01 -89.451514 9.5138
BFGS: 2 13:50:01 -90.714480 9.5262
BFGS: 3 13:50:01 -91.953125 9.5270
BFGS: 4 13:50:01 -93.164869 9.5156
BFGS: 5 13:50:01 -94.348737 9.5045
BFGS: 6 13:50:01 -95.504452 9.4673
BFGS: 7 13:50:01 -96.629598 9.4170
BFGS: 8 13:50:01 -97.722032 9.3505
BFGS: 9 13:50:01 -98.781102 9.2688
BFGS: 10 13:50:01 -99.806369 9.1720
BFGS: 11 13:50:01 -100.797774 9.0580
BFGS: 12 13:50:01 -101.754908 8.9349
BFGS: 13 13:50:01 -102.676862 8.7861
BFGS: 14 13:50:01 -103.564833 8.6249
BFGS: 15 13:50:01 -104.419544 8.4462
BFGS: 16 13:50:01 -105.240428 8.2400
BFGS: 17 13:50:01 -106.026233 8.0127
BFGS: 18 13:50:01 -106.776755 7.7689
BFGS: 19 13:50:01 -107.491327 7.4974
BFGS: 20 13:50:01 -108.169806 7.2010
BFGS: 21 13:50:01 -108.811831 6.8879
BFGS: 22 13:50:01 -109.418482 6.5549
BFGS: 23 13:50:01 -109.986358 6.1825
BFGS: 24 13:50:01 -110.516211 5.7923
BFGS: 25 13:50:01 -111.005966 5.3562
BFGS: 26 13:50:01 -111.453166 4.8888
BFGS: 27 13:50:01 -111.856426 4.3934
BFGS: 28 13:50:01 -112.213827 3.8623
BFGS: 29 13:50:01 -112.523598 3.3121
BFGS: 30 13:50:01 -112.783767 2.7231
BFGS: 31 13:50:02 -112.993613 2.0923
BFGS: 32 13:50:02 -113.151224 1.4276
BFGS: 33 13:50:02 -113.256248 0.7403
BFGS: 34 13:50:02 -113.309992 0.8605
BFGS: 35 13:50:02 -113.324438 0.8444
BFGS: 36 13:50:02 -113.338406 0.7107
BFGS: 37 13:50:02 -113.355094 0.3973
BFGS: 38 13:50:02 -113.360543 0.1791
BFGS: 39 13:50:02 -113.361884 0.0881
BFGS: 40 13:50:02 -113.362395 0.0568
BFGS: 41 13:50:02 -113.362774 0.0350
BFGS: 42 13:50:02 -113.362854 0.0145
BFGS: 43 13:50:02 -113.362864 0.0100
BFGS: 44 13:50:02 -113.362873 0.0011
BFGS: 45 13:50:02 -113.362873 0.0006
BFGS: 46 13:50:02 -113.362873 0.0002
BFGS: 47 13:50:02 -113.362873 0.0001
BFGS: 48 13:50:02 -113.362873 0.0000
BFGS: 49 13:50:02 -113.362873 0.0000
BFGS: 50 13:50:02 -113.362873 0.0000
BFGS: 51 13:50:02 -113.362873 0.0000
BFGS: 52 13:50:02 -113.362873 0.0000
BFGS: 53 13:50:02 -113.362873 0.0000
Minimization converged after 53 steps.
Maximum force component: 4.537649800394686e-09 eV/Angstrom
Maximum stress component: 1.6646022070937715e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[8.00438547e-01 0.00000000e+00 0.00000000e+00]
[1.99561453e-01 3.23260946e-37 9.52885775e-37]
[3.00438547e-01 5.00000000e-01 5.00000000e-01]
[6.99561453e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[11.102434754514201, 0.0, 0.0], [0.0, 4.480167868132516, 1.0630257802388757e-37], [0.0, 3.0950466365061987e-37, 4.480167868364735]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.53764980e-09 0.00000000e+00 0.00000000e+00]
[ 4.53764980e-09 0.00000000e+00 0.00000000e+00]
[-4.53764980e-09 0.00000000e+00 0.00000000e+00]
[ 4.53764980e-09 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.90261682e-10 0.00000000e+00 0.00000000e+00]
[-4.90261682e-10 0.00000000e+00 0.00000000e+00]
[ 4.90261682e-10 0.00000000e+00 0.00000000e+00]
[-4.90261682e-10 0.00000000e+00 0.00000000e+00]]
stress = [-7.98436854e-11 8.18734831e-11 1.66460221e-10 -2.45635921e-33
0.00000000e+00 0.00000000e+00]
energy per atom = -9.446906098817736
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3BC2_oI12_71_af_b_e, while relaxed is A3BC2_tI12_139_ad_b_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.