element(s):
['Cs', 'K']
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:
['9.0643', '1.6295026', '0.063107179', '0.8304031']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cs', 'K', 'K']
representative atom coordinates =  [[0.33333333 0.66666667 0.56310718]
 [0.         0.         0.        ]
 [0.1695969  0.3391938  0.25      ]]
spacegroup =  194
cell =  [[9.0643, 0, 0], [-4.53215, 7.8499140675233, 0], [0, 0, 14.7703]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:02:10       -6.407336         0.837577
BFGS:    1 14:02:10       -6.435550         0.836330
BFGS:    2 14:02:11       -6.552773         0.829827
BFGS:    3 14:02:11       -6.668692         0.821133
BFGS:    4 14:02:11       -6.782972         0.810134
BFGS:    5 14:02:12       -6.895264         0.796721
BFGS:    6 14:02:12       -7.005199         0.780783
BFGS:    7 14:02:13       -7.112396         0.762210
BFGS:    8 14:02:13       -7.216456         0.740893
BFGS:    9 14:02:14       -7.316967         0.716723
BFGS:   10 14:02:15       -7.413502         0.689590
BFGS:   11 14:02:15       -7.505616         0.659381
BFGS:   12 14:02:16       -7.592885         0.627692
BFGS:   13 14:02:17       -7.674844         0.591357
BFGS:   14 14:02:17       -7.750987         0.551665
BFGS:   15 14:02:17       -7.820821         0.508503
BFGS:   16 14:02:18       -7.883839         0.461759
BFGS:   17 14:02:18       -7.939526         0.411320
BFGS:   18 14:02:19       -7.987358         0.357074
BFGS:   19 14:02:19       -8.026808         0.298912
BFGS:   20 14:02:19       -8.057352         0.236738
BFGS:   21 14:02:20       -8.078483         0.170489
BFGS:   22 14:02:21       -8.089759         0.100197
BFGS:   23 14:02:21       -8.091717         0.053218
BFGS:   24 14:02:22       -8.091806         0.053997
BFGS:   25 14:02:22       -8.094221         0.054991
BFGS:   26 14:02:22       -8.095918         0.040307
BFGS:   27 14:02:23       -8.097164         0.055221
BFGS:   28 14:02:23       -8.097685         0.054088
BFGS:   29 14:02:24       -8.098260         0.043442
BFGS:   30 14:02:24       -8.098915         0.033175
BFGS:   31 14:02:25       -8.099485         0.026474
BFGS:   32 14:02:25       -8.099700         0.016544
BFGS:   33 14:02:26       -8.099751         0.016307
BFGS:   34 14:02:26       -8.099792         0.015926
BFGS:   35 14:02:27       -8.099896         0.014594
BFGS:   36 14:02:27       -8.100093         0.017378
BFGS:   37 14:02:28       -8.100385         0.016373
BFGS:   38 14:02:29       -8.100600         0.008953
BFGS:   39 14:02:29       -8.100664         0.002305
BFGS:   40 14:02:30       -8.100671         0.000313
BFGS:   41 14:02:30       -8.100671         0.000026
BFGS:   42 14:02:31       -8.100671         0.000002
BFGS:   43 14:02:31       -8.100671         0.000000
BFGS:   44 14:02:31       -8.100671         0.000000
Minimization converged after 44 steps.
Maximum force component: 6.7522775854270734e-09 eV/Angstrom
Maximum stress component: 9.06396836321228e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cs', 'Cs', 'Cs', 'Cs', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K']
basis =  [[3.33333330e-01 6.66666670e-01 5.68190977e-01]
 [6.66666663e-01 3.33333337e-01 6.81909766e-02]
 [6.66666663e-01 3.33333337e-01 4.31809023e-01]
 [3.33333330e-01 6.66666670e-01 9.31809023e-01]
 [9.99999997e-01 3.33333333e-09 0.00000000e+00]
 [9.99999997e-01 3.33333333e-09 5.00000000e-01]
 [1.71829692e-01 3.43659394e-01 2.50000000e-01]
 [6.56340606e-01 8.28170308e-01 2.50000000e-01]
 [1.71829692e-01 8.28170308e-01 2.50000000e-01]
 [8.28170301e-01 6.56340613e-01 7.50000000e-01]
 [3.43659387e-01 1.71829699e-01 7.50000000e-01]
 [8.28170301e-01 1.71829699e-01 7.50000000e-01]]
cellpar =  Cell([[8.349185966903734, 9.450756016304302e-18, -6.694086933916925e-37], [-4.174592983451867, 7.230607148259184, -1.0118986780395995e-36], [-1.798069901628201e-36, -4.7466019183804204e-36, 13.251592979003426]])
forces =  [[-8.57597187e-33  1.48540190e-32  1.14991472e-09]
 [-1.71519437e-32  2.97080380e-32  1.14991472e-09]
 [-1.71519437e-32  4.11869739e-46 -1.14991472e-09]
 [-6.43197891e-33 -3.71350475e-33 -1.14991472e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.94800223e-25 -6.75227759e-09 -1.36115412e-32]
 [ 5.84764392e-09  3.37613879e-09 -1.36115412e-32]
 [-5.84764392e-09  3.37613879e-09 -1.36115412e-32]
 [ 3.68485373e-25  6.75227759e-09 -1.25752060e-45]
 [-5.84764392e-09 -3.37613879e-09  1.09760405e-45]
 [ 5.84764392e-09 -3.37613879e-09  1.59916546e-46]]
stress =  [ 3.34183590e-11  3.34183590e-11  9.06396836e-11  1.37350498e-35
 -1.33454998e-35  1.14946917e-26]
energy per atom =  -0.6750559339331156
===============================================
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.