element(s):
['Se', '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:
['4.008', '1.6387475', '0.37493232', '6.7679486e-05']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se', 'Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.87493232]
 [0.33333333 0.66666667 0.50006768]]
spacegroup =  186
cell =  [[4.008, 0, 0], [-2.004, 3.471029818368, 0], [0, 0, 6.5681]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:03:45      -10.775562         0.069023
BFGS:    1 13:03:45      -10.775696         0.054365
BFGS:    2 13:03:45      -10.775809         0.027809
BFGS:    3 13:03:45      -10.775839         0.021525
BFGS:    4 13:03:45      -10.775927         0.015064
BFGS:    5 13:03:45      -10.775943         0.007619
BFGS:    6 13:03:45      -10.775949         0.009398
BFGS:    7 13:03:45      -10.775954         0.009588
BFGS:    8 13:03:45      -10.775966         0.008222
BFGS:    9 13:03:45      -10.775978         0.008650
BFGS:   10 13:03:45      -10.775985         0.004438
BFGS:   11 13:03:45      -10.775986         0.000897
BFGS:   12 13:03:45      -10.775986         0.000045
BFGS:   13 13:03:46      -10.775986         0.000004
BFGS:   14 13:03:46      -10.775986         0.000000
BFGS:   15 13:03:46      -10.775986         0.000000
Minimization converged after 15 steps.
Maximum force component: 4.211538394675925e-09 eV/Angstrom
Maximum stress component: 8.943606401842858e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Zn', 'Zn']
basis =  [[3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]
 [3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 3.24716426e-11]]
cellpar =  Cell([[4.008588327911305, 5.758271674612427e-19, -8.267478580862623e-39], [-2.0042941639556524, 3.4715393252849753, -1.1728235061099675e-39], [-5.553191893288378e-37, 4.8842653949943505e-37, 6.545997329084536]])
forces =  [[ 3.29397773e-31 -1.14106736e-31  4.21153839e-09]
 [-7.24675100e-31  3.42320207e-31  4.21153839e-09]
 [-6.58795545e-31  2.28213471e-31 -4.21153839e-09]
 [ 6.58795545e-31 -2.28213471e-31 -4.21153839e-09]]
stress =  [ 2.10564463e-12  2.10564463e-12 -8.94360640e-11  7.23204772e-34
 -6.24796171e-47 -4.38376162e-28]
energy per atom =  -2.693996565101659
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0