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 16:05:09        3.733736        15.941259
BFGS:    1 16:05:09        1.058364        12.671078
BFGS:    2 16:05:09       -0.862900        10.296131
BFGS:    3 16:05:09       -2.336296         8.369845
BFGS:    4 16:05:09       -3.490275         6.709922
BFGS:    5 16:05:09       -4.390495         5.239071
BFGS:    6 16:05:09       -5.077128         3.927995
BFGS:    7 16:05:09       -5.579376         2.766989
BFGS:    8 16:05:09       -5.921075         1.751338
BFGS:    9 16:05:09       -6.122939         0.878360
BFGS:   10 16:05:09       -6.204067         0.378176
BFGS:   11 16:05:09       -6.208421         0.290633
BFGS:   12 16:05:09       -6.209732         0.231215
BFGS:   13 16:05:09       -6.211771         0.133196
BFGS:   14 16:05:09       -6.214390         0.233800
BFGS:   15 16:05:09       -6.218514         0.323171
BFGS:   16 16:05:09       -6.224382         0.351101
BFGS:   17 16:05:09       -6.230415         0.272749
BFGS:   18 16:05:09       -6.234779         0.100310
BFGS:   19 16:05:09       -6.235786         0.030617
BFGS:   20 16:05:09       -6.235928         0.007212
BFGS:   21 16:05:09       -6.235938         0.002602
BFGS:   22 16:05:09       -6.235938         0.000369
BFGS:   23 16:05:09       -6.235938         0.000012
BFGS:   24 16:05:09       -6.235938         0.000003
BFGS:   25 16:05:09       -6.235938         0.000000
BFGS:   26 16:05:09       -6.235938         0.000000
Minimization converged after 26 steps.
Maximum force component: 2.6811001582038845e-09 eV/Angstrom
Maximum stress component: 8.611155274385573e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[3.33333333e-01 3.56514100e-33 3.33333330e-01]
 [2.47197654e-17 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.491236089708333, -1.9884148220625815e-17, -1.3545694190736818e-38], [-2.2456180448541665, 3.889524548080903, -2.2163458191286416e-37], [-1.4875386905989143e-38, -2.3484115126109547e-38, 5.5006183681155045]])
forces =  [[ 2.68110016e-09 -1.18700936e-26 -8.08627338e-48]
 [-1.34055008e-09  2.32190085e-09 -1.32307565e-46]
 [-1.34055008e-09 -2.32190085e-09  1.40393839e-46]]
stress =  [ 6.61494251e-11  6.61494251e-11  8.61115527e-11 -6.08891011e-48
 -3.52021274e-48  1.36810935e-27]
energy per atom =  -2.078646096422226
===============================================
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.