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_1958MedCutoff_Kr__MO_984281096460_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 15:16:10       -0.368865         0.116578
BFGS:    1 15:16:10       -0.369448         0.116563
BFGS:    2 15:16:10       -0.386870         0.115476
BFGS:    3 15:16:10       -0.403942         0.111703
BFGS:    4 15:16:10       -0.420227         0.104848
BFGS:    5 15:16:10       -0.435197         0.094352
BFGS:    6 15:16:10       -0.448224         0.078368
BFGS:    7 15:16:10       -0.458377         0.055754
BFGS:    8 15:16:10       -0.464532         0.025771
BFGS:    9 15:16:10       -0.465679         0.009448
BFGS:   10 15:16:10       -0.465825         0.000885
BFGS:   11 15:16:10       -0.465827         0.000027
BFGS:   12 15:16:10       -0.465827         0.000000
BFGS:   13 15:16:10       -0.465827         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4277066688424234e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr', 'Kr', 'Kr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.10177497e-34]]
cellpar =  Cell([[5.634428877383386, 5.394036337431208e-32, 1.4975907313659235e-32], [2.2618028931211136e-32, 5.634428877383385, 7.68725558266137e-18], [4.811624231925754e-32, 7.687255582661371e-18, 5.634428877383385]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.42770667e-13 1.42770667e-13 1.42770667e-13 5.91771391e-30
 1.26386139e-37 3.17145855e-53]
energy per atom =  -0.11645666763924477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0