element(s):
['Cd', 'Se']
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:
['6.7272', '0.39716909']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.39716909 0.39716909 0.39716909]]
spacegroup =  205
cell =  [[6.7272, 0, 0], [0, 6.7272, 0], [0, 0, 6.7272]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:57:00      -13.241854        11.745215
BFGS:    1 12:57:00      -17.323101         8.366587
BFGS:    2 12:57:00      -20.201069         5.746848
BFGS:    3 12:57:00      -22.139940         3.708865
BFGS:    4 12:57:01      -23.345342         2.126296
BFGS:    5 12:57:01      -23.980511         0.909039
BFGS:    6 12:57:01      -24.166021         0.267673
BFGS:    7 12:57:01      -24.179999         0.201807
BFGS:    8 12:57:01      -24.182447         0.171386
BFGS:    9 12:57:01      -24.186341         0.114047
BFGS:   10 12:57:01      -24.190707         0.089003
BFGS:   11 12:57:02      -24.193362         0.046608
BFGS:   12 12:57:02      -24.193923         0.008957
BFGS:   13 12:57:02      -24.193954         0.001613
BFGS:   14 12:57:02      -24.193955         0.000109
BFGS:   15 12:57:02      -24.193955         0.000006
BFGS:   16 12:57:02      -24.193955         0.000000
BFGS:   17 12:57:02      -24.193955         0.000000
Minimization converged after 17 steps.
Maximum force component: 2.152676165793028e-10 eV/Angstrom
Maximum stress component: 4.218735020312901e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.         0.         0.        ]
 [0.5        0.         0.5       ]
 [0.         0.5        0.5       ]
 [0.5        0.5        0.        ]
 [0.37168899 0.37168899 0.37168899]
 [0.12831101 0.62831101 0.87168899]
 [0.62831101 0.87168899 0.12831101]
 [0.87168899 0.12831101 0.62831101]
 [0.62831101 0.62831101 0.62831101]
 [0.87168899 0.37168899 0.12831101]
 [0.37168899 0.12831101 0.87168899]
 [0.12831101 0.87168899 0.37168899]]
cellpar =  Cell([[6.816404987193626, 3.3773207520822503e-35, 0.0], [4.4215555843708775e-36, 6.816404987193626, 0.0], [0.0, 0.0, 6.816404987193626]])
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]
 [-2.15267617e-10 -2.15267617e-10 -2.15267617e-10]
 [ 2.15267617e-10  2.15267617e-10 -2.15267617e-10]
 [ 2.15267617e-10 -2.15267617e-10  2.15267617e-10]
 [-2.15267617e-10  2.15267617e-10  2.15267617e-10]
 [ 2.15267617e-10  2.15267617e-10  2.15267617e-10]
 [-2.15267617e-10 -2.15267617e-10  2.15267617e-10]
 [-2.15267617e-10  2.15267617e-10 -2.15267617e-10]
 [ 2.15267617e-10 -2.15267617e-10 -2.15267617e-10]]
stress =  [-4.21873502e-11 -4.21873502e-11 -4.21873502e-11  0.00000000e+00
  0.00000000e+00  7.07421770e-34]
energy per atom =  -2.016162900574187
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0