element(s):
['S', 'Zn']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7971', '3.2720497', '0.18731094', '2.0465757e-05', '0.93761697', '0.75005162']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['S', 'S', 'Zn', 'Zn']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.8731094e-01]
 [3.3333333e-01 6.6666667e-01 9.3761697e-01]
 [0.0000000e+00 0.0000000e+00 2.0465757e-05]
 [3.3333333e-01 6.6666667e-01 7.5005162e-01]]
spacegroup =  186
cell =  [[3.7971, 0, 0], [-1.89855, 3.2883850607099, 0], [0, 0, 12.4243]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:58:12      -24.626030        0.2072
BFGS:    1 15:58:12      -24.627711        0.1908
BFGS:    2 15:58:12      -24.638554        0.0988
BFGS:    3 15:58:13      -24.639509        0.0769
BFGS:    4 15:58:13      -24.639889        0.0332
BFGS:    5 15:58:13      -24.639944        0.0209
BFGS:    6 15:58:13      -24.639980        0.0167
BFGS:    7 15:58:13      -24.639998        0.0105
BFGS:    8 15:58:13      -24.640006        0.0057
BFGS:    9 15:58:13      -24.640009        0.0048
BFGS:   10 15:58:13      -24.640011        0.0037
BFGS:   11 15:58:13      -24.640013        0.0040
BFGS:   12 15:58:13      -24.640014        0.0043
BFGS:   13 15:58:13      -24.640016        0.0048
BFGS:   14 15:58:13      -24.640019        0.0072
BFGS:   15 15:58:13      -24.640025        0.0084
BFGS:   16 15:58:13      -24.640030        0.0061
BFGS:   17 15:58:13      -24.640033        0.0021
BFGS:   18 15:58:13      -24.640033        0.0002
BFGS:   19 15:58:13      -24.640033        0.0000
BFGS:   20 15:58:13      -24.640033        0.0000
BFGS:   21 15:58:13      -24.640033        0.0000
BFGS:   22 15:58:13      -24.640033        0.0000
BFGS:   23 15:58:13      -24.640033        0.0000
BFGS:   24 15:58:13      -24.640033        0.0000
Minimization converged after 24 steps.
Maximum force component: 2.8755624444098955e-09 eV/Angstrom
Maximum stress component: 7.206238895812077e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[2.84025295e-36 2.50798411e-36 1.87499999e-01]
 [0.00000000e+00 2.13915016e-36 6.87499999e-01]
 [3.33333333e-01 6.66666667e-01 9.37499999e-01]
 [6.66666667e-01 3.33333333e-01 4.37499999e-01]
 [0.00000000e+00 0.00000000e+00 9.99999999e-01]
 [0.00000000e+00 0.00000000e+00 4.99999999e-01]
 [3.33333333e-01 6.66666667e-01 7.49999999e-01]
 [6.66666667e-01 3.33333333e-01 2.49999999e-01]]
cellpar =  Cell([[3.8226184421697225, -2.5161727353241222e-18, -3.4122750785440894e-37], [-1.9113092210848612, 3.310484679893876, 3.1168842618618718e-37], [-6.0726503966265535e-37, -2.9615473991365626e-37, 12.484619554961844]])
forces =  [[-2.35587050e-31  2.72032494e-32 -3.51571536e-10]
 [ 9.42348201e-32 -1.63219496e-31 -3.51571536e-10]
 [-2.19881247e-31  1.63219496e-31 -1.93277793e-09]
 [ 2.04175444e-31 -1.08812998e-31 -1.93277793e-09]
 [ 3.45527674e-31 -1.63219496e-31 -5.91213103e-10]
 [-1.60984484e-31  6.12073111e-32 -5.91213103e-10]
 [ 3.14116067e-31 -1.08812998e-31  2.87556244e-09]
 [-2.35587050e-31  8.16097482e-32  2.87556244e-09]]
stress =  [-7.20623890e-11 -7.20623890e-11  2.39404466e-11  1.98821024e-34
 -3.44368115e-34  2.02812182e-26]
energy per atom =  -3.0800041305458765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0