element(s):
['Kr']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.233']
model name:
LJ_Shifted_Bernardes_1958HighCutoff_Kr__MO_923895531627_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Kr']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[6.233, 0, 0], [0, 6.233, 0], [0, 0, 6.233]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:22:09       -0.377046         0.118774
BFGS:    1 15:22:09       -0.377650         0.118766
BFGS:    2 15:22:09       -0.395398         0.117524
BFGS:    3 15:22:09       -0.412793         0.113954
BFGS:    4 15:22:09       -0.429437         0.107436
BFGS:    5 15:22:09       -0.444813         0.096826
BFGS:    6 15:22:09       -0.458234         0.081119
BFGS:    7 15:22:09       -0.468829         0.058925
BFGS:    8 15:22:09       -0.475478         0.028202
BFGS:    9 15:22:09       -0.476880         0.009527
BFGS:   10 15:22:09       -0.477027         0.000978
BFGS:   11 15:22:09       -0.477028         0.000030
BFGS:   12 15:22:09       -0.477028         0.000000
BFGS:   13 15:22:09       -0.477028         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.882118340241565e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr', 'Kr', 'Kr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.86149377e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.62977387234361, -1.9077286572453969e-32, 1.2059294339820683e-33], [-2.196826006956472e-32, 5.629773872343609, -3.1066600811756515e-17], [-1.0441164541406195e-33, -3.106660081175651e-17, 5.62977387234361]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.88211834e-13  1.88211834e-13  1.88211834e-13 -3.72527629e-31
 -6.32976156e-38  3.60877612e-55]
energy per atom =  -0.1192571171278896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0