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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 15:13:43      -18.502278        5.8440
BFGS:    1 15:13:43      -19.443678        5.8596
BFGS:    2 15:13:43      -20.261691        5.5518
BFGS:    3 15:13:43      -21.784650        7.3356
BFGS:    4 15:13:43      -23.055097        9.4406
BFGS:    5 15:13:43      -24.580526       11.3686
BFGS:    6 15:13:43      -26.467933       13.2837
BFGS:    7 15:13:43      -28.583531       14.9431
BFGS:    8 15:13:43      -30.940881       16.5196
BFGS:    9 15:13:43      -33.545582       18.0308
BFGS:   10 15:13:43      -36.392532       19.3558
BFGS:   11 15:13:43      -39.469398       20.4449
BFGS:   12 15:13:43      -42.733978       21.1206
BFGS:   13 15:13:43      -46.123464       21.0361
BFGS:   14 15:13:44      -49.543717       19.6950
BFGS:   15 15:13:44      -52.415962       17.0222
BFGS:   16 15:13:44      -54.383186       13.6531
BFGS:   17 15:13:44      -55.438833       10.3311
BFGS:   18 15:13:44      -55.941028        8.3655
BFGS:   19 15:13:44      -56.315712        7.8903
BFGS:   20 15:13:44      -56.692640        7.5328
BFGS:   21 15:13:44      -57.136993        7.8311
BFGS:   22 15:13:44      -57.739799        9.2229
BFGS:   23 15:13:44      -58.540729       11.0224
BFGS:   24 15:13:44      -59.540037       13.8177
BFGS:   25 15:13:44      -60.727066       17.2042
BFGS:   26 15:13:44      -62.090975       20.9536
BFGS:   27 15:13:44      -63.630681       24.8508
BFGS:   28 15:13:44      -65.348370       28.9866
BFGS:   29 15:13:44      -67.243200       33.0557
BFGS:   30 15:13:44      -69.322755       37.1108
BFGS:   31 15:13:44      -71.565007       40.3142
BFGS:   32 15:13:44      -73.925444       42.0840
BFGS:   33 15:13:44      -76.313540       41.1334
BFGS:   34 15:13:44      -78.528504       34.5851
BFGS:   35 15:13:44      -80.192646       17.0989
BFGS:   36 15:13:44      -80.604305       19.7408
BFGS:   37 15:13:44      -80.808865        4.1775
BFGS:   38 15:13:44      -80.856912        2.0856
BFGS:   39 15:13:44      -80.875351        0.0945
BFGS:   40 15:13:44      -80.875408        0.0042
BFGS:   41 15:13:44      -80.875409        0.0003
BFGS:   42 15:13:44      -80.875409        0.0000
BFGS:   43 15:13:44      -80.875409        0.0000
BFGS:   44 15:13:44      -80.875409        0.0000
BFGS:   45 15:13:44      -80.875409        0.0000
Minimization converged after 45 steps.
Maximum force component: 6.289666057330895e-10 eV/Angstrom
Maximum stress component: 1.26578162548482e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[3.33333333e-01 4.29155024e-33 3.33333330e-01]
 [1.00000000e+00 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[3.735859016983552, 4.0235882505807585e-17, 7.77418174261956e-36], [-1.867929508491776, 3.235348813664918, -3.0112068803308063e-36], [8.094999473206256e-36, -5.389917132664485e-35, 2.2877370856490025]])
forces =  [[ 6.28966606e-10  6.77408498e-27  1.30885579e-45]
 [-3.14483303e-10  5.44701059e-10 -6.01568783e-31]
 [-3.14483303e-10 -5.44701059e-10 -1.20313757e-30]]
stress =  [ 6.70558646e-11  6.70558646e-11  1.26578163e-10  2.30692049e-46
 -9.56164364e-46 -2.48317847e-27]
energy per atom =  -26.95846951576083
===============================================
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_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.