element(s):
['K', 'Na']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2981', '1.6441266', '0.56259132', '0.16746243']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['K', 'Na', 'Na']
representative atom coordinates = [[0.33333333 0.66666667 0.56259132]
[0. 0. 0. ]
[0.16746243 0.33492486 0.25 ]]
spacegroup = 194
cell = [[7.2981, 0, 0], [-3.64905, 6.3203399993592, 0], [0, 0, 11.999]]
=========================================
Step Time Energy fmax
BFGS: 0 11:56:30 -44.258798 5.520731
BFGS: 1 11:56:30 -45.088785 5.581033
BFGS: 2 11:56:30 -45.926339 5.637316
BFGS: 3 11:56:30 -46.770845 5.689108
BFGS: 4 11:56:30 -47.622192 5.740805
BFGS: 5 11:56:30 -48.480957 5.787247
BFGS: 6 11:56:30 -49.343867 5.824474
BFGS: 7 11:56:30 -50.211129 5.853544
BFGS: 8 11:56:30 -51.080597 5.875392
BFGS: 9 11:56:30 -51.951108 5.889382
BFGS: 10 11:56:30 -52.821378 5.894840
BFGS: 11 11:56:31 -53.690448 5.899308
BFGS: 12 11:56:31 -54.555957 5.885865
BFGS: 13 11:56:31 -55.416900 5.861709
BFGS: 14 11:56:31 -56.272295 5.835219
BFGS: 15 11:56:31 -57.117907 5.785577
BFGS: 16 11:56:31 -57.952790 5.726994
BFGS: 17 11:56:31 -58.775749 5.646704
BFGS: 18 11:56:31 -59.582195 5.548638
BFGS: 19 11:56:31 -60.369106 5.431036
BFGS: 20 11:56:31 -61.133623 5.297239
BFGS: 21 11:56:31 -61.873068 5.137668
BFGS: 22 11:56:31 -62.583006 4.949817
BFGS: 23 11:56:31 -63.259721 4.735479
BFGS: 24 11:56:31 -63.899096 4.489736
BFGS: 25 11:56:31 -64.497380 4.213851
BFGS: 26 11:56:31 -65.052882 3.911874
BFGS: 27 11:56:31 -65.557370 3.560635
BFGS: 28 11:56:31 -66.006743 3.168447
BFGS: 29 11:56:31 -66.396176 2.733294
BFGS: 30 11:56:31 -66.720496 2.251338
BFGS: 31 11:56:31 -66.973917 1.725431
BFGS: 32 11:56:31 -67.151005 1.139135
BFGS: 33 11:56:31 -67.246490 0.497693
BFGS: 34 11:56:31 -67.262998 0.072365
BFGS: 35 11:56:31 -67.263203 0.062678
BFGS: 36 11:56:32 -67.263369 0.065179
BFGS: 37 11:56:32 -67.263634 0.042096
BFGS: 38 11:56:32 -67.263716 0.014079
BFGS: 39 11:56:32 -67.263728 0.002273
BFGS: 40 11:56:32 -67.263729 0.000283
BFGS: 41 11:56:32 -67.263729 0.000179
BFGS: 42 11:56:32 -67.263729 0.000098
BFGS: 43 11:56:32 -67.263729 0.000019
BFGS: 44 11:56:32 -67.263729 0.000003
BFGS: 45 11:56:32 -67.263729 0.000000
BFGS: 46 11:56:32 -67.263729 0.000000
BFGS: 47 11:56:32 -67.263729 0.000000
Minimization converged after 47 steps.
Maximum force component: 1.0268557776170917e-09 eV/Angstrom
Maximum stress component: 7.174132659145506e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['K', 'K', 'K', 'K', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na']
basis = [[3.33333330e-01 6.66666670e-01 5.62737372e-01]
[6.66666663e-01 3.33333337e-01 6.27373720e-02]
[6.66666663e-01 3.33333337e-01 4.37262628e-01]
[3.33333330e-01 6.66666670e-01 9.37262628e-01]
[9.99999997e-01 3.33333347e-09 6.03778199e-61]
[9.99999997e-01 3.33333347e-09 5.00000000e-01]
[1.68388492e-01 3.36776995e-01 2.50000000e-01]
[6.63223005e-01 8.31611508e-01 2.50000000e-01]
[1.68388492e-01 8.31611508e-01 2.50000000e-01]
[8.31611501e-01 6.63223012e-01 7.50000000e-01]
[3.36776988e-01 1.68388499e-01 7.50000000e-01]
[8.31611501e-01 1.68388499e-01 7.50000000e-01]]
cellpar = Cell([[6.3318018913694685, -1.9887758637306905e-19, -1.8951530219499032e-36], [-3.1659009456847342, 5.483501289656312, -5.107002585926826e-36], [-6.976708119281751e-36, 3.172081245539803e-36, 10.306790294898926]])
forces = [[ 1.66497032e-30 -1.44190660e-30 -1.02685578e-09]
[-1.24872774e-30 2.16285990e-30 -1.02685578e-09]
[-1.66497032e-30 3.16083753e-46 1.02685578e-09]
[ 2.08121290e-30 -7.20953299e-31 1.02685578e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-5.23950964e-27 -4.08408291e-11 4.50941866e-47]
[ 3.53691956e-11 2.04204146e-11 4.23469996e-32]
[-3.53691956e-11 2.04204146e-11 -1.69387998e-31]
[-1.22283889e-27 4.08408291e-11 -4.50941866e-47]
[-3.53691956e-11 -2.04204146e-11 3.31333433e-47]
[ 3.53691956e-11 -2.04204146e-11 1.19608433e-47]]
stress = [ 7.17413266e-12 7.17413266e-12 -2.06265208e-12 -5.81577776e-34
1.00732226e-33 1.71733725e-27]
energy per atom = -5.6053107097810795
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0