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 14:02:10      -12.601846         0.571217
BFGS:    1 14:02:10      -12.617203         0.558364
BFGS:    2 14:02:11      -12.698951         0.493544
BFGS:    3 14:02:11      -12.762997         0.419443
BFGS:    4 14:02:12      -12.810561         0.349351
BFGS:    5 14:02:12      -12.844913         0.286736
BFGS:    6 14:02:12      -12.868761         0.221958
BFGS:    7 14:02:12      -12.885136         0.232576
BFGS:    8 14:02:12      -12.896902         0.241050
BFGS:    9 14:02:12      -12.908415         0.220728
BFGS:   10 14:02:12      -12.922258         0.147746
BFGS:   11 14:02:12      -12.931589         0.067086
BFGS:   12 14:02:12      -12.935585         0.034377
BFGS:   13 14:02:13      -12.935797         0.023917
BFGS:   14 14:02:13      -12.935827         0.021247
BFGS:   15 14:02:14      -12.935861         0.019209
BFGS:   16 14:02:14      -12.935951         0.015225
BFGS:   17 14:02:15      -12.936086         0.014862
BFGS:   18 14:02:16      -12.936224         0.011358
BFGS:   19 14:02:16      -12.936287         0.010229
BFGS:   20 14:02:17      -12.936306         0.011811
BFGS:   21 14:02:17      -12.936320         0.012704
BFGS:   22 14:02:18      -12.936353         0.013391
BFGS:   23 14:02:18      -12.936412         0.012481
BFGS:   24 14:02:19      -12.936491         0.008364
BFGS:   25 14:02:19      -12.936541         0.002844
BFGS:   26 14:02:20      -12.936553         0.000710
BFGS:   27 14:02:20      -12.936554         0.000095
BFGS:   28 14:02:21      -12.936554         0.000010
BFGS:   29 14:02:21      -12.936554         0.000000
BFGS:   30 14:02:21      -12.936554         0.000000
Minimization converged after 30 steps.
Maximum force component: 9.14498152031207e-09 eV/Angstrom
Maximum stress component: 4.733347457139658e-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 0.00000000e+00]
 [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([[7.569989119214648, 2.7575820096856062e-17, 1.4198377423414355e-37], [-3.784994559607324, 6.555802883611673, 4.836339868898546e-37], [3.5090536371226e-36, 5.106033571368772e-36, 12.306519052189008]])
forces =  [[ 7.77560999e-32 -1.07742012e-31  9.14498152e-09]
 [-1.26353662e-31  3.03024410e-32  9.14498152e-09]
 [-7.19243924e-32  9.76411988e-32 -9.14498152e-09]
 [ 1.39960980e-31 -3.79378669e-45 -9.14498152e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.55901765e-25 -3.23609689e-09 -2.73776241e-46]
 [ 2.80254212e-09  1.61804845e-09 -2.52815931e-32]
 [-2.80254212e-09  1.61804845e-09  8.43232485e-47]
 [ 7.55901765e-25  3.23609689e-09  2.73776241e-46]
 [-2.80254212e-09 -1.61804845e-09 -1.89452992e-46]
 [ 2.80254212e-09 -1.61804845e-09  2.52815931e-32]]
stress =  [-2.08497567e-11 -2.08497567e-11 -4.73334746e-11 -2.54629135e-35
 -4.41030598e-35 -1.88341641e-28]
energy per atom =  -1.0780461833013693
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 
ERROR(@kim_property_modify): input value "MgZn2 Hexagonal Laves" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.