element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6643', '1.6375662', '6.1292041e-05', '0.37493871']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.33333333 0.66666667 0.50006129]
 [0.33333333 0.66666667 0.87493871]]
spacegroup =  186
cell =  [[4.6643, 0, 0], [-2.33215, 4.0394022908718, 0], [0, 0, 7.6381]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:43:17       -8.654098        0.5307
BFGS:    1 15:43:17       -8.664392        0.4813
BFGS:    2 15:43:17       -8.707345        0.1454
BFGS:    3 15:43:17       -8.711887        0.0269
BFGS:    4 15:43:17       -8.711934        0.0194
BFGS:    5 15:43:17       -8.711968        0.0079
BFGS:    6 15:43:17       -8.711975        0.0094
BFGS:    7 15:43:17       -8.711978        0.0084
BFGS:    8 15:43:17       -8.711982        0.0064
BFGS:    9 15:43:17       -8.711989        0.0066
BFGS:   10 15:43:17       -8.711996        0.0046
BFGS:   11 15:43:17       -8.711998        0.0015
BFGS:   12 15:43:17       -8.711999        0.0003
BFGS:   13 15:43:17       -8.711999        0.0000
BFGS:   14 15:43:17       -8.711999        0.0000
BFGS:   15 15:43:17       -8.711999        0.0000
BFGS:   16 15:43:17       -8.711999        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.5378319515561727e-10 eV/Angstrom
Maximum stress component: 3.741483522855349e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 2.89620320e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.580638451479323, -1.0173913173206093e-17, 6.017297033721978e-38], [-2.2903192257396614, 3.9669492645329067, -4.2657041915194496e-38], [3.901807391576044e-37, -1.726394217167137e-37, 7.480151268647845]])
forces =  [[ 1.32378760e-47 -5.85723236e-48  2.53783195e-10]
 [ 1.32378760e-47 -5.85723236e-48  2.53783195e-10]
 [-1.88202427e-31  6.51952331e-32 -2.53783195e-10]
 [ 4.14045339e-31 -1.95585699e-31 -2.53783195e-10]]
stress =  [ 1.31423090e-11  1.31423090e-11  3.74148352e-11 -4.72239374e-47
 -1.76820219e-47  1.84079404e-27]
energy per atom =  -2.177999729788109
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0