element(s):
['Se']
AFLOW prototype label:
A_hR1_166_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0544605', '1.1720264']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Se']
representative atom coordinates = [[0 0 0]]
spacegroup = 166
cell = [[4.0545, 0, 0], [-2.02725, 3.511299999644, 0], [0, 0, 4.7519]]
=========================================
Step Time Energy fmax
BFGS: 0 16:01:05 -26.459513 15.167806
BFGS: 1 16:01:05 -28.791070 16.393360
BFGS: 2 16:01:05 -31.295105 17.551967
BFGS: 3 16:01:05 -33.981596 18.686893
BFGS: 4 16:01:06 -36.846219 19.723030
BFGS: 5 16:01:06 -39.849391 20.470121
BFGS: 6 16:01:06 -42.907657 20.888653
BFGS: 7 16:01:06 -45.949847 20.857151
BFGS: 8 16:01:06 -48.773338 20.160667
BFGS: 9 16:01:06 -51.228437 18.689263
BFGS: 10 16:01:06 -53.176082 16.604160
BFGS: 11 16:01:06 -54.528751 14.342411
BFGS: 12 16:01:07 -55.393493 12.447748
BFGS: 13 16:01:07 -55.998265 11.365942
BFGS: 14 16:01:07 -56.527042 10.902112
BFGS: 15 16:01:07 -57.059636 10.565484
BFGS: 16 16:01:07 -57.605906 10.365163
BFGS: 17 16:01:08 -58.170038 10.216073
BFGS: 18 16:01:09 -58.761497 10.665573
BFGS: 19 16:01:10 -59.391413 14.296047
BFGS: 20 16:01:10 -60.075948 18.101887
BFGS: 21 16:01:11 -60.827664 22.086155
BFGS: 22 16:01:11 -61.666986 26.194636
BFGS: 23 16:01:11 -62.604418 30.478889
BFGS: 24 16:01:12 -63.654011 34.860257
BFGS: 25 16:01:12 -64.830086 39.361790
BFGS: 26 16:01:12 -66.124975 43.903561
BFGS: 27 16:01:13 -67.510042 48.564464
BFGS: 28 16:01:14 -68.926611 53.274792
BFGS: 29 16:01:14 -70.242292 57.972427
BFGS: 30 16:01:15 -71.223809 62.681802
BFGS: 31 16:01:15 -71.505915 66.789096
BFGS: 32 16:01:16 -71.742708 64.606985
BFGS: 33 16:01:16 -72.333978 60.135192
BFGS: 34 16:01:16 -74.454011 43.761443
BFGS: 35 16:01:16 -76.672592 26.525222
BFGS: 36 16:01:16 -78.946950 28.963202
BFGS: 37 16:01:16 -80.626769 16.639717
BFGS: 38 16:01:16 -80.834952 4.335904
BFGS: 39 16:01:16 -80.871437 1.885996
BFGS: 40 16:01:16 -80.874618 0.756126
BFGS: 41 16:01:16 -80.875408 0.018018
BFGS: 42 16:01:17 -80.875409 0.000295
BFGS: 43 16:01:18 -80.875409 0.000001
BFGS: 44 16:01:18 -80.875409 0.000000
Minimization converged after 44 steps.
Maximum force component: 2.835822437625017e-30 eV/Angstrom
Maximum stress component: 4.752995713813731e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Se', 'Se', 'Se']
basis = [[8.64487669e-33 6.50575966e-33 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar = Cell([[3.735859016996846, 1.028237008666179e-16, -8.247126094497253e-17], [-1.867929508498423, 3.23534881367643, -1.6139664693782326e-16], [-1.742240279141331e-16, 1.4572507286706877e-16, 2.2877370856609027]])
forces = [[-9.82357709e-31 2.83582244e-30 -2.50653659e-31]
[-9.82357709e-31 1.70149346e-30 1.50392196e-31]
[-1.30981028e-30 2.26865795e-30 -2.50653659e-31]]
stress = [ 3.32520139e-10 3.32520139e-10 4.75299571e-10 -2.20460103e-26
2.52040735e-26 4.16982252e-26]
energy per atom = -26.958469515760726
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR1_166_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.