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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 11:56:27 -30.377982 3.953092
BFGS: 1 11:56:27 -30.975783 4.009284
BFGS: 2 11:56:27 -31.581817 4.066428
BFGS: 3 11:56:27 -32.195608 4.117778
BFGS: 4 11:56:27 -32.817138 4.168286
BFGS: 5 11:56:27 -33.446014 4.216779
BFGS: 6 11:56:27 -34.081479 4.260008
BFGS: 7 11:56:27 -34.723202 4.299722
BFGS: 8 11:56:27 -35.370632 4.335478
BFGS: 9 11:56:27 -36.023274 4.368028
BFGS: 10 11:56:27 -36.681838 4.399072
BFGS: 11 11:56:27 -37.345223 4.421526
BFGS: 12 11:56:27 -38.011270 4.438299
BFGS: 13 11:56:27 -38.678893 4.448461
BFGS: 14 11:56:27 -39.347020 4.451295
BFGS: 15 11:56:27 -40.014618 4.449033
BFGS: 16 11:56:27 -40.681179 4.435211
BFGS: 17 11:56:27 -41.344928 4.411239
BFGS: 18 11:56:27 -42.003888 4.376413
BFGS: 19 11:56:27 -42.656611 4.335933
BFGS: 20 11:56:27 -43.301665 4.281502
BFGS: 21 11:56:28 -43.936938 4.207620
BFGS: 22 11:56:28 -44.560012 4.119791
BFGS: 23 11:56:28 -45.168809 4.012836
BFGS: 24 11:56:28 -45.760364 3.886855
BFGS: 25 11:56:28 -46.331950 3.745060
BFGS: 26 11:56:28 -46.880626 3.575483
BFGS: 27 11:56:28 -47.402568 3.384111
BFGS: 28 11:56:28 -47.894611 3.171671
BFGS: 29 11:56:28 -48.352040 2.933997
BFGS: 30 11:56:28 -48.769591 2.662177
BFGS: 31 11:56:28 -49.141659 2.353771
BFGS: 32 11:56:28 -49.462906 2.008488
BFGS: 33 11:56:28 -49.727887 1.629022
BFGS: 34 11:56:28 -49.930461 1.200579
BFGS: 35 11:56:28 -50.064960 0.727201
BFGS: 36 11:56:28 -50.125457 0.202216
BFGS: 37 11:56:28 -50.128464 0.035966
BFGS: 38 11:56:28 -50.128521 0.040792
BFGS: 39 11:56:28 -50.128635 0.037061
BFGS: 40 11:56:28 -50.128716 0.022162
BFGS: 41 11:56:28 -50.128763 0.010322
BFGS: 42 11:56:28 -50.128775 0.004224
BFGS: 43 11:56:28 -50.128778 0.002194
BFGS: 44 11:56:28 -50.128778 0.001666
BFGS: 45 11:56:28 -50.128778 0.001043
BFGS: 46 11:56:28 -50.128779 0.000747
BFGS: 47 11:56:28 -50.128779 0.000370
BFGS: 48 11:56:28 -50.128779 0.000067
BFGS: 49 11:56:28 -50.128779 0.000007
BFGS: 50 11:56:28 -50.128779 0.000001
BFGS: 51 11:56:28 -50.128779 0.000000
BFGS: 52 11:56:28 -50.128779 0.000000
BFGS: 53 11:56:28 -50.128779 0.000000
Minimization converged after 53 steps.
Maximum force component: 2.4810595799528543e-09 eV/Angstrom
Maximum stress component: 4.4465021308215035e-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 5.62791771e-01]
[6.66666663e-01 3.33333337e-01 6.27917712e-02]
[6.66666663e-01 3.33333337e-01 4.37208229e-01]
[3.33333330e-01 6.66666670e-01 9.37208229e-01]
[9.99999997e-01 3.33333333e-09 0.00000000e+00]
[9.99999997e-01 3.33333333e-09 5.00000000e-01]
[1.68581051e-01 3.37162111e-01 2.50000000e-01]
[6.62837889e-01 8.31418949e-01 2.50000000e-01]
[1.68581051e-01 8.31418949e-01 2.50000000e-01]
[8.31418943e-01 6.62837895e-01 7.50000000e-01]
[3.37162105e-01 1.68581057e-01 7.50000000e-01]
[8.31418943e-01 1.68581057e-01 7.50000000e-01]]
cellpar = Cell([[7.705478838752297, -6.980281973036746e-18, 1.8387793159904686e-37], [-3.8527394193761486, 6.673140422682925, 1.4020595301600961e-36], [-2.6496939262990608e-36, 9.381765359245159e-36, 12.529559952929679]])
forces = [[-6.33182397e-32 -5.48352041e-31 -2.48105958e-09]
[-1.99848194e-31 -9.25344069e-32 -2.48105958e-09]
[-1.26636479e-31 2.19340816e-31 2.48105958e-09]
[ 2.69102519e-31 1.91923214e-31 2.48105958e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.76278150e-25 1.86963121e-09 3.21747396e-31]
[-1.61914812e-09 -9.34815604e-10 -4.63316250e-31]
[ 1.61914812e-09 -9.34815604e-10 1.80178542e-31]
[-4.75460110e-25 -1.86963121e-09 -4.18577467e-46]
[ 1.61914812e-09 9.34815604e-10 2.47926904e-46]
[-1.61914812e-09 9.34815604e-10 1.70650563e-46]]
stress = [ 4.44650213e-11 4.44650213e-11 -2.03452852e-11 9.82795407e-34
-4.75115853e-47 -1.82630351e-26]
energy per atom = -4.177398228941361
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0