element(s):
['K']
AFLOW prototype label:
A_oP8_62_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.4453', '0.39849545', '1.0096197', '0.99416568', '0.81770974', '0.81821423', '0.47748547']
model name:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_004
==== Building ASE atoms object with: ====
representative atom symbols = ['K', 'K']
representative atom coordinates = [[0.99416568 0.25 0.81770974]
[0.81821423 0.25 0.47748547]]
spacegroup = 62
cell = [[11.4453, 0, 0], [0, 4.5609, 0], [0, 0, 11.5554]]
=========================================
Step Time Energy fmax
BFGS: 0 17:05:13 -7.049834 0.0487
BFGS: 1 17:05:13 -7.050010 0.0484
BFGS: 2 17:05:13 -7.060071 0.0281
BFGS: 3 17:05:13 -7.065240 0.0147
BFGS: 4 17:05:13 -7.066076 0.0176
BFGS: 5 17:05:13 -7.066093 0.0182
BFGS: 6 17:05:13 -7.066169 0.0198
BFGS: 7 17:05:13 -7.066295 0.0215
BFGS: 8 17:05:13 -7.066469 0.0218
BFGS: 9 17:05:13 -7.066613 0.0200
BFGS: 10 17:05:13 -7.066665 0.0178
BFGS: 11 17:05:13 -7.066686 0.0165
BFGS: 12 17:05:13 -7.066716 0.0155
BFGS: 13 17:05:13 -7.066793 0.0122
BFGS: 14 17:05:13 -7.066919 0.0091
BFGS: 15 17:05:13 -7.067202 0.0091
BFGS: 16 17:05:13 -7.067375 0.0100
BFGS: 17 17:05:13 -7.067441 0.0090
BFGS: 18 17:05:13 -7.067454 0.0087
BFGS: 19 17:05:13 -7.067457 0.0081
BFGS: 20 17:05:13 -7.067462 0.0077
BFGS: 21 17:05:13 -7.067485 0.0064
BFGS: 22 17:05:13 -7.067527 0.0068
BFGS: 23 17:05:13 -7.067614 0.0080
BFGS: 24 17:05:13 -7.067713 0.0072
BFGS: 25 17:05:13 -7.067782 0.0051
BFGS: 26 17:05:13 -7.067800 0.0051
BFGS: 27 17:05:13 -7.067803 0.0047
BFGS: 28 17:05:13 -7.067806 0.0045
BFGS: 29 17:05:13 -7.067815 0.0050
BFGS: 30 17:05:13 -7.067836 0.0056
BFGS: 31 17:05:13 -7.067884 0.0060
BFGS: 32 17:05:13 -7.067973 0.0055
BFGS: 33 17:05:13 -7.068079 0.0058
BFGS: 34 17:05:13 -7.068149 0.0069
BFGS: 35 17:05:13 -7.068160 0.0069
BFGS: 36 17:05:13 -7.068162 0.0065
BFGS: 37 17:05:13 -7.068163 0.0063
BFGS: 38 17:05:13 -7.068169 0.0055
BFGS: 39 17:05:13 -7.068179 0.0043
BFGS: 40 17:05:13 -7.068199 0.0020
BFGS: 41 17:05:13 -7.068219 0.0013
BFGS: 42 17:05:13 -7.068230 0.0007
BFGS: 43 17:05:13 -7.068232 0.0003
BFGS: 44 17:05:13 -7.068232 0.0001
BFGS: 45 17:05:13 -7.068232 0.0001
BFGS: 46 17:05:13 -7.068232 0.0001
BFGS: 47 17:05:13 -7.068232 0.0000
BFGS: 48 17:05:13 -7.068232 0.0000
BFGS: 49 17:05:13 -7.068232 0.0000
BFGS: 50 17:05:13 -7.068232 0.0000
BFGS: 51 17:05:13 -7.068232 0.0000
BFGS: 52 17:05:13 -7.068232 0.0000
BFGS: 53 17:05:13 -7.068232 0.0000
BFGS: 54 17:05:13 -7.068232 0.0000
BFGS: 55 17:05:13 -7.068232 0.0000
Minimization converged after 55 steps.
Maximum force component: 1.340564026606106e-10 eV/Angstrom
Maximum stress component: 6.123353441470027e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K']
basis = [[0.99499189 0.25 0.80948743]
[0.50500811 0.75 0.30948743]
[0.00500811 0.75 0.19051257]
[0.49499189 0.25 0.69051257]
[0.80813587 0.25 0.47999322]
[0.69186413 0.75 0.97999322]
[0.19186413 0.75 0.52000678]
[0.30813587 0.25 0.02000678]]
cellpar = Cell([[11.629854852234855, -2.9870257489173513e-37, 0.0], [4.6291865799392765e-37, 4.504318261642642, 0.0], [0.0, 0.0, 11.174269758773216]])
forces = [[-6.86385982e-11 1.76292192e-48 1.34056403e-10]
[ 6.86385982e-11 -7.48218872e-33 1.34056403e-10]
[ 6.86385982e-11 3.47000057e-33 -1.34056403e-10]
[-6.86385982e-11 3.90375064e-33 -1.34056403e-10]
[ 1.98374445e-11 3.47000057e-33 8.88720130e-11]
[-1.98374445e-11 3.47000057e-33 8.88720130e-11]
[-1.98374445e-11 3.47000057e-33 -8.88720130e-11]
[ 1.98374445e-11 8.67500142e-34 -8.88720130e-11]]
stress = [ 2.53821083e-12 6.12335344e-12 2.54182888e-13 0.00000000e+00
0.00000000e+00 -1.17648691e-34]
energy per atom = -0.8835290527846725
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0