element(s):
['Se']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.4406']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.4406, 0, 0], [0, 3.4406, 0], [0, 0, 3.4406]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:22:19        2.345181        30.150393
BFGS:    1 16:22:19       -1.306467        18.911225
BFGS:    2 16:22:19       -3.444744         9.999194
BFGS:    3 16:22:19       -4.427144         3.498173
BFGS:    4 16:22:19       -4.602820         0.961743
BFGS:    5 16:22:19       -4.619813         0.163053
BFGS:    6 16:22:19       -4.620353         0.010443
BFGS:    7 16:22:19       -4.620355         0.000127
BFGS:    8 16:22:19       -4.620355         0.000000
BFGS:    9 16:22:19       -4.620355         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.203676603347934e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.766310000619269, 1.6026683827236033e-32, -5.4030273217792814e-33], [1.50100011513104e-32, 3.766310000619269, 1.85453493440617e-17], [9.97313792113169e-33, 1.85453493440617e-17, 3.766310000619269]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.20367660e-14 -4.20367660e-14 -4.20367660e-14  2.88789042e-30
 -7.69371377e-35  4.00955456e-51]
energy per atom =  -2.3101777002478125
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0