element(s):
['Te', 'Zn']
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:
['4.3308', '1.6442459', '0.87467779', '0.50032221']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 3.7467779e-01]
 [3.3333333e-01 6.6666667e-01 3.2221000e-04]]
spacegroup =  186
cell =  [[4.3308, 0, 0], [-2.1654, 3.7505828187096, 0], [0, 0, 7.1209]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:46:30       -9.449142         0.231594
BFGS:    1 11:46:30       -9.450444         0.202448
BFGS:    2 11:46:30       -9.455180         0.076711
BFGS:    3 11:46:30       -9.455520         0.057594
BFGS:    4 11:46:30       -9.455830         0.014920
BFGS:    5 11:46:30       -9.455840         0.016834
BFGS:    6 11:46:30       -9.455913         0.023286
BFGS:    7 11:46:30       -9.455968         0.019687
BFGS:    8 11:46:30       -9.456005         0.007817
BFGS:    9 11:46:30       -9.456011         0.001845
BFGS:   10 11:46:30       -9.456011         0.000096
BFGS:   11 11:46:30       -9.456011         0.000012
BFGS:   12 11:46:30       -9.456011         0.000001
BFGS:   13 11:46:30       -9.456011         0.000000
Minimization converged after 13 steps.
Maximum force component: 8.164092744311143e-09 eV/Angstrom
Maximum stress component: 2.185869636746518e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Zn', 'Zn']
basis =  [[3.33333330e-01 6.66666670e-01 3.75000000e-01]
 [6.66666663e-01 3.33333337e-01 8.75000000e-01]
 [3.33333330e-01 6.66666670e-01 6.54342962e-11]
 [6.66666663e-01 3.33333337e-01 5.00000000e-01]]
cellpar =  Cell([[4.314059021551481, 3.59145596504975e-18, -3.8844744128192085e-39], [-2.1570295107757405, 3.736084706089022, 5.719424061612527e-38], [5.922563731299074e-37, -2.86671079135553e-36, 7.044828883640032]])
forces =  [[ 6.86352506e-46 -3.32216625e-45  8.16409274e-09]
 [ 6.86352506e-46 -3.32216625e-45  8.16409274e-09]
 [-3.54499219e-32  6.14010659e-32 -8.16409273e-09]
 [ 7.08998439e-32  3.32222527e-45 -8.16409273e-09]]
stress =  [-3.26733956e-11 -3.26733956e-11 -2.18586964e-10  7.80516424e-35
 -1.35189410e-34 -1.50675627e-26]
energy per atom =  -2.364002873261845
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0