element(s):
['Cd', 'Te', 'Zn']
AFLOW prototype label:
AB2C_tI16_122_b_d_a
Parameter names:
['a', 'c/a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.3869', '1.9785655', '0.77600184']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te', 'Zn']
representative atom coordinates =  [[0.         0.         0.5       ]
 [0.77600184 0.25       0.125     ]
 [0.         0.         0.        ]]
spacegroup =  122
cell =  [[6.3869, 0, 0], [0, 6.3869, 0], [0, 0, 12.6369]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:11:57      -36.051971        0.3969
BFGS:    1 14:11:57      -36.073369        0.3504
BFGS:    2 14:11:57      -36.168802        0.2719
BFGS:    3 14:11:57      -36.172319        0.2618
BFGS:    4 14:11:57      -36.197962        0.1807
BFGS:    5 14:11:57      -36.216406        0.0987
BFGS:    6 14:11:57      -36.225689        0.0388
BFGS:    7 14:11:57      -36.226322        0.0451
BFGS:    8 14:11:57      -36.226437        0.0423
BFGS:    9 14:11:57      -36.226483        0.0403
BFGS:   10 14:11:57      -36.226670        0.0336
BFGS:   11 14:11:57      -36.227023        0.0244
BFGS:   12 14:11:57      -36.227740        0.0267
BFGS:   13 14:11:57      -36.228600        0.0247
BFGS:   14 14:11:57      -36.229121        0.0120
BFGS:   15 14:11:57      -36.229236        0.0029
BFGS:   16 14:11:57      -36.229244        0.0003
BFGS:   17 14:11:57      -36.229244        0.0000
BFGS:   18 14:11:57      -36.229244        0.0000
BFGS:   19 14:11:57      -36.229244        0.0000
BFGS:   20 14:11:57      -36.229244        0.0000
Minimization converged after 20 steps.
Maximum force component: 3.359707269044233e-10 eV/Angstrom
Maximum stress component: 9.494666956656421e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[8.47409176e-33 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.06517404e-34]
 [3.85185989e-33 5.00000000e-01 7.50000000e-01]
 [7.68539292e-01 2.50000000e-01 1.25000000e-01]
 [2.31460708e-01 7.50000000e-01 1.25000000e-01]
 [2.50000000e-01 2.31460708e-01 8.75000000e-01]
 [7.50000000e-01 7.68539292e-01 8.75000000e-01]
 [7.31460708e-01 2.50000000e-01 6.25000000e-01]
 [2.68539292e-01 7.50000000e-01 6.25000000e-01]
 [7.50000000e-01 7.31460708e-01 3.75000000e-01]
 [2.50000000e-01 2.68539292e-01 3.75000000e-01]
 [3.08148791e-33 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [3.08148791e-33 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.283046315101279, 1.8187857293254424e-37, -4.700355708901892e-41], [-1.1904952233727348e-37, 6.283046315101277, 9.550423263557767e-19], [-1.1324906862923965e-38, 1.9110654576805326e-18, 12.589764251450498]])
forces =  [[ 7.74445251e-32 -5.30003259e-50 -3.49156857e-31]
 [ 3.87222625e-32 -1.17778502e-50 -7.75904127e-32]
 [ 3.38819797e-32  1.17778502e-50  7.75904127e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.35970727e-10  9.67840601e-48 -3.10361651e-31]
 [-3.35970727e-10 -1.93611313e-32 -4.65542476e-31]
 [ 6.36588568e-48 -3.35970727e-10 -5.04478585e-29]
 [ 5.80833938e-32  3.35970727e-10  5.16893051e-29]
 [-3.35970727e-10 -9.77262882e-48 -3.10361651e-31]
 [ 3.35970727e-10  9.67840601e-48 -3.10361651e-31]
 [-2.87996828e-31 -3.35970727e-10 -5.10103890e-29]
 [-3.87222625e-32  3.35970727e-10  5.11752686e-29]
 [-1.39590254e-70  2.35557004e-50  1.55180825e-31]
 [ 8.76691552e-71 -1.93611313e-32  3.10361651e-31]
 [ 3.48975636e-71 -5.88892511e-51 -3.87952063e-32]
 [ 1.39590254e-70 -2.35557004e-50 -1.55180825e-31]]
stress =  [ 9.49466696e-12  9.49466696e-12  4.71631740e-12  7.83953737e-28
 -1.55823373e-34 -4.33148520e-50]
energy per atom =  -2.26432775229454
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0