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:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== 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 13:12:05 -12.601846 0.571217
BFGS: 1 13:12:05 -12.617203 0.558364
BFGS: 2 13:12:05 -12.698951 0.493544
BFGS: 3 13:12:05 -12.762997 0.419443
BFGS: 4 13:12:05 -12.810561 0.349351
BFGS: 5 13:12:05 -12.844913 0.286736
BFGS: 6 13:12:05 -12.868761 0.221958
BFGS: 7 13:12:05 -12.885136 0.232576
BFGS: 8 13:12:05 -12.896902 0.241050
BFGS: 9 13:12:05 -12.908415 0.220728
BFGS: 10 13:12:05 -12.922258 0.147746
BFGS: 11 13:12:05 -12.931589 0.067086
BFGS: 12 13:12:05 -12.935585 0.034377
BFGS: 13 13:12:05 -12.935797 0.023917
BFGS: 14 13:12:05 -12.935827 0.021247
BFGS: 15 13:12:06 -12.935861 0.019209
BFGS: 16 13:12:06 -12.935951 0.015225
BFGS: 17 13:12:06 -12.936086 0.014862
BFGS: 18 13:12:06 -12.936224 0.011358
BFGS: 19 13:12:06 -12.936287 0.010229
BFGS: 20 13:12:06 -12.936306 0.011811
BFGS: 21 13:12:06 -12.936320 0.012704
BFGS: 22 13:12:06 -12.936353 0.013391
BFGS: 23 13:12:06 -12.936412 0.012481
BFGS: 24 13:12:06 -12.936491 0.008364
BFGS: 25 13:12:06 -12.936541 0.002844
BFGS: 26 13:12:06 -12.936553 0.000710
BFGS: 27 13:12:06 -12.936554 0.000095
BFGS: 28 13:12:06 -12.936554 0.000010
BFGS: 29 13:12:07 -12.936554 0.000000
BFGS: 30 13:12:07 -12.936554 0.000000
Minimization converged after 30 steps.
Maximum force component: 9.144984622431325e-09 eV/Angstrom
Maximum stress component: 4.733340269885024e-11 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 5.62994048e-01]
[6.66666663e-01 3.33333337e-01 6.29940483e-02]
[6.66666663e-01 3.33333337e-01 4.37005952e-01]
[3.33333330e-01 6.66666670e-01 9.37005952e-01]
[9.99999997e-01 3.33333347e-09 1.58021311e-63]
[9.99999997e-01 3.33333347e-09 5.00000000e-01]
[1.69486108e-01 3.38972227e-01 2.50000000e-01]
[6.61027773e-01 8.30513892e-01 2.50000000e-01]
[1.69486108e-01 8.30513892e-01 2.50000000e-01]
[8.30513885e-01 6.61027780e-01 7.50000000e-01]
[3.38972220e-01 1.69486115e-01 7.50000000e-01]
[8.30513885e-01 1.69486115e-01 7.50000000e-01]]
cellpar = Cell([[7.569989119214651, 4.497816208963856e-17, -6.562943251408936e-39], [-3.7849945596073256, 6.555802883611675, -3.801284944536281e-38], [3.484960399793583e-37, 2.6114352885878166e-36, 12.306519052189008]])
forces = [[ 3.88780499e-33 -3.36693789e-32 9.14498462e-09]
[-4.66536599e-32 1.34677516e-32 9.14498462e-09]
[-4.85975624e-32 -1.34677516e-32 -9.14498462e-09]
[-1.55512200e-32 -1.94065215e-45 -9.14498462e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.86053187e-25 -3.23610129e-09 1.42208961e-32]
[ 2.80254593e-09 1.61805064e-09 1.26407966e-32]
[-2.80254593e-09 1.61805064e-09 -7.76221340e-48]
[-6.99643493e-25 3.23610129e-09 -2.03838657e-47]
[-2.80254593e-09 -1.61805064e-09 1.26216523e-47]
[ 2.80254593e-09 -1.61805064e-09 7.76221340e-48]]
stress = [-2.08496281e-11 -2.08496281e-11 -4.73334027e-11 -2.86457776e-35
-5.51288248e-36 3.08451241e-28]
energy per atom = -1.078046183301369
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0