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 13:12:26      -24.626030         0.207151
BFGS:    1 13:12:26      -24.627711         0.190758
BFGS:    2 13:12:26      -24.638554         0.098775
BFGS:    3 13:12:26      -24.639509         0.076921
BFGS:    4 13:12:26      -24.639889         0.033185
BFGS:    5 13:12:26      -24.639944         0.020943
BFGS:    6 13:12:26      -24.639980         0.016683
BFGS:    7 13:12:26      -24.639998         0.010479
BFGS:    8 13:12:26      -24.640006         0.005732
BFGS:    9 13:12:26      -24.640009         0.004791
BFGS:   10 13:12:26      -24.640011         0.003717
BFGS:   11 13:12:26      -24.640013         0.003967
BFGS:   12 13:12:26      -24.640014         0.004276
BFGS:   13 13:12:26      -24.640016         0.004763
BFGS:   14 13:12:26      -24.640019         0.007249
BFGS:   15 13:12:26      -24.640025         0.008364
BFGS:   16 13:12:26      -24.640030         0.006089
BFGS:   17 13:12:26      -24.640033         0.002099
BFGS:   18 13:12:26      -24.640033         0.000245
BFGS:   19 13:12:26      -24.640033         0.000023
BFGS:   20 13:12:26      -24.640033         0.000004
BFGS:   21 13:12:26      -24.640033         0.000000
BFGS:   22 13:12:26      -24.640033         0.000000
BFGS:   23 13:12:26      -24.640033         0.000000
BFGS:   24 13:12:26      -24.640033         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.8755454545281722e-09 eV/Angstrom
Maximum stress component: 7.206160057203365e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[1.47953896e-36 0.00000000e+00 1.87499999e-01]
 [1.48899778e-36 2.86580319e-37 6.87499999e-01]
 [3.33333333e-01 6.66666667e-01 9.37499999e-01]
 [6.66666667e-01 3.33333333e-01 4.37499999e-01]
 [1.68408005e-37 6.69078209e-37 9.99999999e-01]
 [0.00000000e+00 4.03527083e-37 4.99999999e-01]
 [3.33333333e-01 6.66666667e-01 7.49999999e-01]
 [6.66666667e-01 3.33333333e-01 2.49999999e-01]]
cellpar =  Cell([[3.822618442169724, -2.5861281418395903e-18, 7.125482035362537e-39], [-1.911309221084862, 3.310484679893877, 1.933555908894817e-38], [1.6894111471868452e-37, -1.868293387970001e-37, 12.48461955496185]])
forces =  [[-1.09940624e-31  2.72032494e-32 -3.51552662e-10]
 [ 1.49205132e-31  6.80081235e-32 -3.51552662e-10]
 [-2.35587050e-32 -6.80081235e-32 -1.93276450e-09]
 [ 1.57058034e-31 -1.63219496e-31 -1.93276450e-09]
 [-8.00046253e-48  8.84758649e-48 -5.91228080e-10]
 [-8.00046253e-48  8.84758649e-48 -5.91228080e-10]
 [ 3.14116067e-32  5.44064988e-32  2.87554545e-09]
 [ 9.42348201e-32  5.44064988e-32  2.87554545e-09]]
stress =  [-7.20616006e-11 -7.20616006e-11  2.39405604e-11 -1.38728214e-46
 -4.66954287e-47  6.66526791e-27]
energy per atom =  -3.080004130545877
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0