element(s):
['Se']
AFLOW prototype label:
A_hP3_152_a
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5086', '1.120503', '0.78013909']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0.21986091 0.         0.33333333]]
spacegroup =  152
cell =  [[4.5086, 0, 0], [-2.2543, 3.9045621355025, 0], [0, 0, 5.0519]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:17:07        3.733736        15.941259
BFGS:    1 15:17:07        1.058364        12.671078
BFGS:    2 15:17:07       -0.862900        10.296131
BFGS:    3 15:17:07       -2.336296         8.369845
BFGS:    4 15:17:07       -3.490275         6.709922
BFGS:    5 15:17:07       -4.390495         5.239071
BFGS:    6 15:17:07       -5.077128         3.927995
BFGS:    7 15:17:07       -5.579376         2.766989
BFGS:    8 15:17:07       -5.921075         1.751338
BFGS:    9 15:17:07       -6.122939         0.878360
BFGS:   10 15:17:07       -6.204067         0.378176
BFGS:   11 15:17:07       -6.208421         0.290633
BFGS:   12 15:17:07       -6.209732         0.231215
BFGS:   13 15:17:07       -6.211771         0.133196
BFGS:   14 15:17:07       -6.214390         0.233800
BFGS:   15 15:17:07       -6.218514         0.323171
BFGS:   16 15:17:07       -6.224382         0.351101
BFGS:   17 15:17:07       -6.230415         0.272749
BFGS:   18 15:17:07       -6.234779         0.100310
BFGS:   19 15:17:07       -6.235786         0.030617
BFGS:   20 15:17:07       -6.235928         0.007212
BFGS:   21 15:17:07       -6.235938         0.002602
BFGS:   22 15:17:07       -6.235938         0.000369
BFGS:   23 15:17:07       -6.235938         0.000012
BFGS:   24 15:17:07       -6.235938         0.000003
BFGS:   25 15:17:07       -6.235938         0.000000
BFGS:   26 15:17:07       -6.235938         0.000000
Minimization converged after 26 steps.
Maximum force component: 2.6810984996657253e-09 eV/Angstrom
Maximum stress component: 8.611164512991351e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[0.33333333 0.         0.33333333]
 [1.         0.33333333 0.66666666]
 [0.66666667 0.66666667 1.        ]]
cellpar =  Cell([[4.491236089708335, -4.41590396295198e-18, -1.3394558526007166e-37], [-2.2456180448541674, 3.8895245480809018, -1.7313262376631485e-36], [-1.4885906038923465e-37, -1.844235047421641e-36, 5.5006183681155045]])
forces =  [[ 2.68109850e-09 -2.63663944e-27 -7.99604609e-47]
 [-1.34054925e-09  2.32189941e-09 -1.80800949e-31]
 [-1.34054925e-09 -2.32189941e-09  1.11349691e-45]]
stress =  [ 6.61495201e-11  6.61495201e-11  8.61116451e-11 -8.85083292e-47
 -4.77764049e-47 -3.48683587e-27]
energy per atom =  -2.0786460964222253
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hP3_152_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.