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 17:04:57      -15.939269        11.117287
BFGS:    1 17:04:57      -19.894656         7.608013
BFGS:    2 17:04:57      -22.815435         4.917697
BFGS:    3 17:04:57      -24.645693         3.166995
BFGS:    4 17:04:57      -25.729102         2.417162
BFGS:    5 17:04:57      -26.431477         1.960484
BFGS:    6 17:04:57      -26.897598         1.528897
BFGS:    7 17:04:57      -27.198923         1.118313
BFGS:    8 17:04:57      -27.376464         0.725061
BFGS:    9 17:04:57      -27.457244         0.345219
BFGS:   10 17:04:57      -27.469799         0.162240
BFGS:   11 17:04:57      -27.473008         0.150428
BFGS:   12 17:04:57      -27.478533         0.075690
BFGS:   13 17:04:57      -27.479953         0.019659
BFGS:   14 17:04:58      -27.480135         0.005658
BFGS:   15 17:04:58      -27.480141         0.000534
BFGS:   16 17:04:58      -27.480142         0.000018
BFGS:   17 17:04:58      -27.480142         0.000000
BFGS:   18 17:04:58      -27.480142         0.000000
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