element(s):
['Cd', 'S']
AFLOW prototype label:
AB2_cP12_205_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.3863', '0.40573037']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'S']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.40573037 0.40573037 0.40573037]]
spacegroup =  205
cell =  [[6.3863, 0, 0], [0, 6.3863, 0], [0, 0, 6.3863]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:23:11        0.290321       24.6668
BFGS:    1 17:23:11       -8.338369       17.8239
BFGS:    2 17:23:11      -14.666704       12.6030
BFGS:    3 17:23:11      -19.219100        8.5952
BFGS:    4 17:23:11      -22.389839        5.5144
BFGS:    5 17:23:11      -24.320624        3.3537
BFGS:    6 17:23:11      -25.370664        1.9378
BFGS:    7 17:23:11      -25.937392        1.1970
BFGS:    8 17:23:11      -26.217210        0.8431
BFGS:    9 17:23:11      -26.324430        0.5184
BFGS:   10 17:23:11      -26.345929        0.3716
BFGS:   11 17:23:11      -26.367617        0.3560
BFGS:   12 17:23:11      -26.395700        0.2878
BFGS:   13 17:23:11      -26.412556        0.1206
BFGS:   14 17:23:11      -26.415387        0.0201
BFGS:   15 17:23:11      -26.415539        0.0057
BFGS:   16 17:23:11      -26.415550        0.0004
BFGS:   17 17:23:11      -26.415551        0.0000
BFGS:   18 17:23:11      -26.415551        0.0000
BFGS:   19 17:23:11      -26.415551        0.0000
Minimization converged after 19 steps.
Maximum force component: 2.0106012513603752e-10 eV/Angstrom
Maximum stress component: 1.5320621232909537e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S']
basis =  [[0.         0.         0.        ]
 [0.5        0.         0.5       ]
 [0.         0.5        0.5       ]
 [0.5        0.5        0.        ]
 [0.37443464 0.37443464 0.37443464]
 [0.12556536 0.62556536 0.87443464]
 [0.62556536 0.87443464 0.12556536]
 [0.87443464 0.12556536 0.62556536]
 [0.62556536 0.62556536 0.62556536]
 [0.87443464 0.37443464 0.12556536]
 [0.37443464 0.12556536 0.87443464]
 [0.12556536 0.87443464 0.37443464]]
cellpar =  Cell([[6.636989709428656, 2.558951922979238e-35, 0.0], [-5.32213459137107e-36, 6.636989709428656, 0.0], [0.0, 0.0, 6.636989709428656]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.01060125e-10 -2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10  2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10 -2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10  2.01060125e-10  2.01060125e-10]
 [ 2.01060125e-10  2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10 -2.01060125e-10  2.01060125e-10]
 [-2.01060125e-10  2.01060125e-10 -2.01060125e-10]
 [ 2.01060125e-10 -2.01060125e-10 -2.01060125e-10]]
stress =  [-1.53206212e-10 -1.53206212e-10 -1.53206212e-10  0.00000000e+00
  0.00000000e+00  7.46185668e-34]
energy per atom =  -2.2012958766238793
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0