element(s):
['S', '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:
['3.7956', '1.6385552', '0.37424139', '0.99975861']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['S', 'Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.37424139]
 [0.33333333 0.66666667 0.99975861]]
spacegroup =  186
cell =  [[3.7956, 0, 0], [-1.8978, 3.2870860226042, 0], [0, 0, 6.2193]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:46:18      -12.313280        0.2039
BFGS:    1 15:46:18      -12.314779        0.1765
BFGS:    2 15:46:18      -12.319866        0.0221
BFGS:    3 15:46:18      -12.319960        0.0119
BFGS:    4 15:46:18      -12.319968        0.0080
BFGS:    5 15:46:18      -12.319971        0.0103
BFGS:    6 15:46:18      -12.319976        0.0118
BFGS:    7 15:46:18      -12.319985        0.0122
BFGS:    8 15:46:19      -12.319999        0.0118
BFGS:    9 15:46:19      -12.320011        0.0088
BFGS:   10 15:46:19      -12.320016        0.0030
BFGS:   11 15:46:19      -12.320017        0.0003
BFGS:   12 15:46:19      -12.320017        0.0000
BFGS:   13 15:46:19      -12.320017        0.0000
BFGS:   14 15:46:19      -12.320017        0.0000
BFGS:   15 15:46:19      -12.320017        0.0000
BFGS:   16 15:46:19      -12.320017        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.268933624316461e-09 eV/Angstrom
Maximum stress component: 1.8840222286069137e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'Zn', 'Zn']
basis =  [[0.33333333 0.66666667 0.3745    ]
 [0.66666666 0.33333334 0.8745    ]
 [0.33333333 0.66666667 0.9995    ]
 [0.66666666 0.33333334 0.4995    ]]
cellpar =  Cell([[3.8226184427258496, -5.739472425055168e-18, -7.274809649850989e-38], [-1.9113092213629248, 3.3104846803754966, 1.1451177074111956e-37], [-3.306336796485879e-37, 9.983863777071706e-37, 6.2423097776584]])
forces =  [[ 2.51292854e-31 -3.63267399e-46 -2.26893359e-09]
 [-3.92645084e-32  6.80081235e-32 -2.26893359e-09]
 [ 1.57058034e-32 -2.72032494e-32  2.26893362e-09]
 [ 3.14116067e-32 -5.44064988e-32  2.26893362e-09]]
stress =  [ 7.99878315e-11  7.99878315e-11  1.88402223e-10 -2.98231535e-34
 -1.72184057e-34  3.52504717e-26]
energy per atom =  -3.080004130545873
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0