element(s):
['Se', 'Zn']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2978', '0.39020285']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Se', 'Zn']
representative atom coordinates = [[0.39020285 0.39020285 0.39020285]
[0. 0. 0. ]]
spacegroup = 205
cell = [[6.2978, 0, 0], [0, 6.2978, 0], [0, 0, 6.2978]]
=========================================
Step Time Energy fmax
BFGS: 0 16:24:13 -59.432382 6.555407
BFGS: 1 16:24:13 -60.677751 6.957430
BFGS: 2 16:24:13 -61.838329 7.215149
BFGS: 3 16:24:13 -63.015506 7.512152
BFGS: 4 16:24:13 -64.186299 7.742266
BFGS: 5 16:24:13 -65.370308 7.951805
BFGS: 6 16:24:13 -66.575190 8.119222
BFGS: 7 16:24:13 -67.801351 8.271328
BFGS: 8 16:24:13 -69.048838 8.413428
BFGS: 9 16:24:13 -70.317206 8.547795
BFGS: 10 16:24:13 -71.607749 8.703420
BFGS: 11 16:24:13 -72.920109 8.825055
BFGS: 12 16:24:13 -74.251231 8.940471
BFGS: 13 16:24:13 -75.600184 9.049197
BFGS: 14 16:24:13 -76.965919 9.150549
BFGS: 15 16:24:13 -78.347241 9.243670
BFGS: 16 16:24:13 -79.742798 9.327548
BFGS: 17 16:24:13 -81.151051 9.401030
BFGS: 18 16:24:13 -82.571489 9.473235
BFGS: 19 16:24:13 -84.001355 9.522162
BFGS: 20 16:24:13 -85.439393 9.571059
BFGS: 21 16:24:13 -86.882516 9.588713
BFGS: 22 16:24:13 -88.327343 9.588171
BFGS: 23 16:24:13 -89.770799 9.567288
BFGS: 24 16:24:13 -91.209424 9.523397
BFGS: 25 16:24:13 -92.639382 9.453688
BFGS: 26 16:24:13 -94.057327 9.370178
BFGS: 27 16:24:13 -95.459148 9.240278
BFGS: 28 16:24:13 -96.839188 9.090094
BFGS: 29 16:24:13 -98.194423 8.909476
BFGS: 30 16:24:13 -99.518591 8.686478
BFGS: 31 16:24:13 -100.803105 8.394894
BFGS: 32 16:24:13 -102.039154 8.049574
BFGS: 33 16:24:13 -103.218397 7.647015
BFGS: 34 16:24:13 -104.331814 7.181573
BFGS: 35 16:24:13 -105.369530 6.647106
BFGS: 36 16:24:13 -106.320738 6.036924
BFGS: 37 16:24:13 -107.173618 5.343731
BFGS: 38 16:24:13 -107.915438 4.567064
BFGS: 39 16:24:13 -108.532958 3.687387
BFGS: 40 16:24:13 -109.010223 2.694724
BFGS: 41 16:24:13 -109.331072 1.597764
BFGS: 42 16:24:14 -109.477108 0.352790
BFGS: 43 16:24:14 -109.483961 0.043341
BFGS: 44 16:24:14 -109.484082 0.025636
BFGS: 45 16:24:14 -109.484128 0.003481
BFGS: 46 16:24:14 -109.484129 0.000595
BFGS: 47 16:24:14 -109.484129 0.000015
BFGS: 48 16:24:14 -109.484129 0.000001
BFGS: 49 16:24:14 -109.484129 0.000000
Minimization converged after 49 steps.
Maximum force component: 2.9477319847190388e-09 eV/Angstrom
Maximum stress component: 3.079933874506317e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[0.36691854 0.36691854 0.36691854]
[0.13308146 0.63308146 0.86691854]
[0.63308146 0.86691854 0.13308146]
[0.86691854 0.13308146 0.63308146]
[0.63308146 0.63308146 0.63308146]
[0.86691854 0.36691854 0.13308146]
[0.36691854 0.13308146 0.86691854]
[0.13308146 0.86691854 0.36691854]
[1. 1. 1. ]
[0.5 1. 0.5 ]
[1. 0.5 0.5 ]
[0.5 0.5 1. ]]
cellpar = Cell([[5.18896744849209, -2.134225105129713e-36, 0.0], [-2.014395766399839e-36, 5.18896744849209, 0.0], [0.0, 0.0, 5.18896744849209]])
forces = [[-2.94773198e-09 -2.94773198e-09 -2.94773198e-09]
[ 2.94773198e-09 2.94773198e-09 -2.94773198e-09]
[ 2.94773198e-09 -2.94773198e-09 2.94773198e-09]
[-2.94773198e-09 2.94773198e-09 2.94773198e-09]
[ 2.94773198e-09 2.94773198e-09 2.94773198e-09]
[-2.94773198e-09 -2.94773198e-09 2.94773198e-09]
[-2.94773198e-09 2.94773198e-09 -2.94773198e-09]
[ 2.94773198e-09 -2.94773198e-09 -2.94773198e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-3.07993387e-10 -3.07993387e-10 -3.07993387e-10 0.00000000e+00
0.00000000e+00 2.15069319e-62]
energy per atom = -9.123677390667135
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0