element(s):
['Se', 'Zn']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2978', '0.39020285']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se', 'Zn']
representative atom coordinates =  [[0.39020285 0.39020285 0.39020285]
 [0.         0.         0.        ]]
spacegroup =  205
cell =  [[6.2978, 0, 0], [0, 6.2978, 0], [0, 0, 6.2978]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:20:34      -15.939269       11.1173
BFGS:    1 20:20:34      -19.894656        7.6080
BFGS:    2 20:20:34      -22.815435        4.9177
BFGS:    3 20:20:34      -24.645693        3.1670
BFGS:    4 20:20:34      -25.729102        2.4172
BFGS:    5 20:20:34      -26.431477        1.9605
BFGS:    6 20:20:34      -26.897598        1.5289
BFGS:    7 20:20:34      -27.198923        1.1183
BFGS:    8 20:20:34      -27.376464        0.7251
BFGS:    9 20:20:34      -27.457244        0.3452
BFGS:   10 20:20:34      -27.469799        0.1622
BFGS:   11 20:20:34      -27.473008        0.1504
BFGS:   12 20:20:34      -27.478533        0.0757
BFGS:   13 20:20:34      -27.479953        0.0197
BFGS:   14 20:20:34      -27.480135        0.0057
BFGS:   15 20:20:34      -27.480141        0.0005
BFGS:   16 20:20:34      -27.480142        0.0000
BFGS:   17 20:20:34      -27.480142        0.0000
BFGS:   18 20:20:34      -27.480142        0.0000
Minimization converged after 18 steps.
Maximum force component: 1.04600109841786e-10 eV/Angstrom
Maximum stress component: 1.8043443792519535e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[0.36463001 0.36463001 0.36463001]
 [0.13536999 0.63536999 0.86463001]
 [0.63536999 0.86463001 0.13536999]
 [0.86463001 0.13536999 0.63536999]
 [0.63536999 0.63536999 0.63536999]
 [0.86463001 0.36463001 0.13536999]
 [0.36463001 0.13536999 0.86463001]
 [0.13536999 0.86463001 0.36463001]
 [1.         1.         1.        ]
 [0.5        1.         0.5       ]
 [1.         0.5        0.5       ]
 [0.5        0.5        1.        ]]
cellpar =  Cell([[6.534437396249452, 7.055850975291162e-36, 0.0], [8.427479643218459e-36, 6.534437396249452, 0.0], [0.0, 0.0, 6.534437396249452]])
forces =  [[-1.0460011e-10 -1.0460011e-10 -1.0460011e-10]
 [ 1.0460011e-10  1.0460011e-10 -1.0460011e-10]
 [ 1.0460011e-10 -1.0460011e-10  1.0460011e-10]
 [-1.0460011e-10  1.0460011e-10  1.0460011e-10]
 [ 1.0460011e-10  1.0460011e-10  1.0460011e-10]
 [-1.0460011e-10 -1.0460011e-10  1.0460011e-10]
 [-1.0460011e-10  1.0460011e-10 -1.0460011e-10]
 [ 1.0460011e-10 -1.0460011e-10 -1.0460011e-10]
 [ 0.0000000e+00  0.0000000e+00  0.0000000e+00]
 [ 0.0000000e+00  0.0000000e+00  0.0000000e+00]
 [ 0.0000000e+00  0.0000000e+00  0.0000000e+00]
 [ 0.0000000e+00  0.0000000e+00  0.0000000e+00]]
stress =  [-1.80434438e-10 -1.80434438e-10 -1.80434438e-10  0.00000000e+00
  0.00000000e+00  3.84895464e-34]
energy per atom =  -2.290011797449871
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0