element(s):
['Cs', '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:
['7.681', '1.6617888', '0.56298099', '0.1662127']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cs', 'Na', 'Na']
representative atom coordinates =  [[0.33333333 0.66666667 0.56298099]
 [0.         0.         0.        ]
 [0.1662127  0.3324254  0.25      ]]
spacegroup =  194
cell =  [[7.681, 0, 0], [-3.8405, 6.6519411264683, 0], [0, 0, 12.7642]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:01:15      -10.835757         0.805699
BFGS:    1 13:01:15      -10.862805         0.799159
BFGS:    2 13:01:15      -10.974367         0.768892
BFGS:    3 13:01:15      -11.076750         0.735776
BFGS:    4 13:01:15      -11.169811         0.699733
BFGS:    5 13:01:15      -11.253460         0.660673
BFGS:    6 13:01:15      -11.327668         0.618496
BFGS:    7 13:01:15      -11.392487         0.573093
BFGS:    8 13:01:15      -11.448298         0.528693
BFGS:    9 13:01:15      -11.495993         0.477350
BFGS:   10 13:01:15      -11.535554         0.422454
BFGS:   11 13:01:16      -11.567216         0.363847
BFGS:   12 13:01:16      -11.591760         0.301327
BFGS:   13 13:01:16      -11.610519         0.263478
BFGS:   14 13:01:16      -11.624876         0.260914
BFGS:   15 13:01:16      -11.637155         0.230918
BFGS:   16 13:01:16      -11.648897         0.161713
BFGS:   17 13:01:16      -11.659482         0.098984
BFGS:   18 13:01:16      -11.664184         0.062521
BFGS:   19 13:01:16      -11.664850         0.054107
BFGS:   20 13:01:16      -11.664991         0.059805
BFGS:   21 13:01:16      -11.665320         0.066931
BFGS:   22 13:01:16      -11.666006         0.071822
BFGS:   23 13:01:17      -11.667276         0.066607
BFGS:   24 13:01:17      -11.668703         0.042372
BFGS:   25 13:01:17      -11.669438         0.012937
BFGS:   26 13:01:17      -11.669580         0.003407
BFGS:   27 13:01:17      -11.669590         0.003159
BFGS:   28 13:01:17      -11.669590         0.002990
BFGS:   29 13:01:17      -11.669592         0.002501
BFGS:   30 13:01:17      -11.669595         0.001566
BFGS:   31 13:01:17      -11.669597         0.000709
BFGS:   32 13:01:17      -11.669598         0.000247
BFGS:   33 13:01:17      -11.669598         0.000063
BFGS:   34 13:01:18      -11.669598         0.000008
BFGS:   35 13:01:18      -11.669598         0.000000
BFGS:   36 13:01:18      -11.669598         0.000000
Minimization converged after 36 steps.
Maximum force component: 2.002509576989015e-09 eV/Angstrom
Maximum stress component: 1.5227197633379148e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cs', 'Cs', 'Cs', 'Cs', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na']
basis =  [[3.33333330e-01 6.66666670e-01 5.63350849e-01]
 [6.66666663e-01 3.33333337e-01 6.33508493e-02]
 [6.66666663e-01 3.33333337e-01 4.36649151e-01]
 [3.33333330e-01 6.66666670e-01 9.36649151e-01]
 [9.99999997e-01 3.33333334e-09 1.39167111e-16]
 [9.99999997e-01 3.33333334e-09 5.00000000e-01]
 [1.70649879e-01 3.41299767e-01 2.50000000e-01]
 [6.58700233e-01 8.29350121e-01 2.50000000e-01]
 [1.70649879e-01 8.29350121e-01 2.50000000e-01]
 [8.29350115e-01 6.58700239e-01 7.50000000e-01]
 [3.41299761e-01 1.70649885e-01 7.50000000e-01]
 [8.29350115e-01 1.70649885e-01 7.50000000e-01]]
cellpar =  Cell([[7.341361644623936, 3.511313243038358e-18, -4.193730315293509e-37], [-3.670680822311968, 6.35780568261303, -2.7203231051981195e-37], [-8.892692737673493e-37, 3.518263619777052e-36, 11.888390868398075]])
forces =  [[-3.01630895e-32  5.22440036e-32 -5.22964935e-10]
 [ 3.01630895e-32 -1.54752398e-46 -5.22964935e-10]
 [ 1.50815448e-32 -2.61220018e-32  5.22964935e-10]
 [-6.03261791e-32  1.54737971e-46  5.22964935e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.01994256e-25 -2.00250958e-09  2.44226218e-32]
 [ 1.73422416e-09  1.00125479e-09 -7.93735209e-32]
 [-1.73422416e-09  1.00125479e-09  6.10565546e-33]
 [-1.01994256e-25  2.00250958e-09 -1.51726336e-46]
 [-1.73422416e-09 -1.00125479e-09  1.74930191e-46]
 [ 1.73422416e-09 -1.00125479e-09 -2.32038552e-47]]
stress =  [ 1.52271976e-10  1.52271976e-10 -1.50618896e-10 -8.15380157e-35
 -4.70759953e-35 -1.78786588e-26]
energy per atom =  -0.9724665006147508
===============================================
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.