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 15:46:19      -10.775562        0.0690
BFGS:    1 15:46:19      -10.775696        0.0544
BFGS:    2 15:46:19      -10.775809        0.0278
BFGS:    3 15:46:19      -10.775839        0.0215
BFGS:    4 15:46:19      -10.775927        0.0151
BFGS:    5 15:46:19      -10.775943        0.0076
BFGS:    6 15:46:19      -10.775949        0.0094
BFGS:    7 15:46:19      -10.775954        0.0096
BFGS:    8 15:46:19      -10.775966        0.0082
BFGS:    9 15:46:19      -10.775978        0.0087
BFGS:   10 15:46:19      -10.775985        0.0044
BFGS:   11 15:46:19      -10.775986        0.0009
BFGS:   12 15:46:19      -10.775986        0.0000
BFGS:   13 15:46:19      -10.775986        0.0000
BFGS:   14 15:46:19      -10.775986        0.0000
BFGS:   15 15:46:19      -10.775986        0.0000
Minimization converged after 15 steps.
Maximum force component: 4.211540365582634e-09 eV/Angstrom
Maximum stress component: 8.943593924710729e-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 3.24717192e-11]]
cellpar =  Cell([[4.008588327911305, 4.413183044898412e-19, 2.3868996117591585e-37], [-2.0042941639556524, 3.4715393252849753, -5.098932332256228e-37], [2.5945877137538904e-37, -9.167701554632712e-37, 6.545997329084536]])
forces =  [[-6.58795545e-31  2.28213471e-31  4.21154036e-09]
 [ 3.29397773e-31 -1.14106736e-31  4.21154036e-09]
 [ 6.58795545e-32 -1.14106736e-31 -4.21154037e-09]
 [-1.66929657e-46  5.89828306e-46 -4.21154037e-09]]
stress =  [ 2.10570236e-12  2.10570236e-12 -8.94359392e-11  5.42403579e-34
 -3.13156852e-34 -5.06060358e-28]
energy per atom =  -2.693996565101658
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0