element(s):
['O', 'V']
AFLOW prototype label:
AB8_tP18_136_a_2fi
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0337', '0.33233337', '0.15563843', '0.38081249', '0.62755526', '0.11243537']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'V', 'V', 'V']
representative atom coordinates = [[0. 0. 0. ]
[0.15563843 0.15563843 0. ]
[0.38081249 0.38081249 0. ]
[0.62755526 0.11243537 0. ]]
spacegroup = 136
cell = [[9.0337, 0, 0], [0, 9.0337, 0], [0, 0, 3.0022]]
=========================================
Step Time Energy fmax
BFGS: 0 18:00:24 -221.822458 93.154544
BFGS: 1 18:00:24 -253.789679 84.931061
BFGS: 2 18:00:24 -269.942480 78.717547
BFGS: 3 18:00:24 -282.030119 73.237866
BFGS: 4 18:00:25 -294.435998 68.164239
BFGS: 5 18:00:25 -306.871943 63.208734
BFGS: 6 18:00:25 -316.962526 58.815256
BFGS: 7 18:00:25 -326.172597 54.729088
BFGS: 8 18:00:25 -334.471861 50.948769
BFGS: 9 18:00:25 -342.016635 47.405608
BFGS: 10 18:00:26 -348.878034 44.098675
BFGS: 11 18:00:26 -355.119247 41.005579
BFGS: 12 18:00:26 -360.808956 38.102577
BFGS: 13 18:00:27 -365.993265 35.371102
BFGS: 14 18:00:27 -370.719418 32.801786
BFGS: 15 18:00:27 -375.025584 30.385307
BFGS: 16 18:00:28 -378.947245 28.103582
BFGS: 17 18:00:28 -382.516359 25.949434
BFGS: 18 18:00:28 -385.761840 23.924051
BFGS: 19 18:00:28 -388.707058 22.004128
BFGS: 20 18:00:28 -391.377249 20.184313
BFGS: 21 18:00:28 -393.793777 18.456952
BFGS: 22 18:00:28 -395.974124 16.824725
BFGS: 23 18:00:29 -397.935702 15.276108
BFGS: 24 18:00:29 -399.691325 13.799464
BFGS: 25 18:00:29 -401.259042 12.402071
BFGS: 26 18:00:29 -402.650718 11.073725
BFGS: 27 18:00:29 -403.877001 9.810987
BFGS: 28 18:00:29 -404.947845 8.606409
BFGS: 29 18:00:29 -405.875240 7.460067
BFGS: 30 18:00:29 -406.667967 6.372574
BFGS: 31 18:00:29 -407.333188 5.330449
BFGS: 32 18:00:29 -407.880047 4.344448
BFGS: 33 18:00:30 -408.314766 3.399999
BFGS: 34 18:00:30 -408.644514 2.501711
BFGS: 35 18:00:30 -408.875442 1.647985
BFGS: 36 18:00:30 -409.014304 0.849636
BFGS: 37 18:00:30 -409.067873 0.173151
BFGS: 38 18:00:30 -409.069576 0.231485
BFGS: 39 18:00:30 -409.070289 0.220688
BFGS: 40 18:00:30 -409.071820 0.128636
BFGS: 41 18:00:30 -409.072359 0.116068
BFGS: 42 18:00:31 -409.072530 0.072187
BFGS: 43 18:00:31 -409.072573 0.036161
BFGS: 44 18:00:31 -409.072600 0.016755
BFGS: 45 18:00:31 -409.072608 0.009186
BFGS: 46 18:00:31 -409.072611 0.007089
BFGS: 47 18:00:31 -409.072611 0.003059
BFGS: 48 18:00:31 -409.072611 0.000613
BFGS: 49 18:00:31 -409.072611 0.000179
BFGS: 50 18:00:31 -409.072611 0.000041
BFGS: 51 18:00:31 -409.072611 0.000003
BFGS: 52 18:00:31 -409.072611 0.000001
BFGS: 53 18:00:31 -409.072611 0.000000
BFGS: 54 18:00:31 -409.072611 0.000000
BFGS: 55 18:00:31 -409.072611 0.000000
BFGS: 56 18:00:31 -409.072611 0.000000
BFGS: 57 18:00:31 -409.072611 0.000000
Minimization converged after 57 steps.
Maximum force component: 5.725327891950126e-09 eV/Angstrom
Maximum stress component: 8.16787234292911e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.51907745e-01 1.51907745e-01 0.00000000e+00]
[8.48092255e-01 8.48092255e-01 0.00000000e+00]
[3.48092255e-01 6.51907745e-01 5.00000000e-01]
[6.51907745e-01 3.48092255e-01 5.00000000e-01]
[3.95372326e-01 3.95372326e-01 6.02436038e-33]
[6.04627674e-01 6.04627674e-01 0.00000000e+00]
[1.04627674e-01 8.95372326e-01 5.00000000e-01]
[8.95372326e-01 1.04627674e-01 5.00000000e-01]
[6.48834485e-01 9.45157807e-02 1.63159760e-33]
[3.51165515e-01 9.05484219e-01 2.00812013e-33]
[4.05484219e-01 1.48834485e-01 5.00000000e-01]
[5.94515781e-01 8.51165515e-01 5.00000000e-01]
[8.51165515e-01 5.94515781e-01 5.00000000e-01]
[1.48834485e-01 4.05484219e-01 5.00000000e-01]
[9.45157807e-02 6.48834485e-01 8.03248051e-33]
[9.05484219e-01 3.51165515e-01 6.52639042e-33]]
cellpar = Cell([[9.971408280178908, 1.7920187711766827e-35, 6.363256980664682e-33], [-7.050163374660334e-36, 9.971408280178908, -3.3479405334967535e-17], [-1.2056389435395693e-31, -1.1656823754191595e-17, 3.0690274630715533]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.36251853e-10 -2.36251853e-10 7.93225121e-28]
[ 2.36251853e-10 2.36251853e-10 -7.93225121e-28]
[ 2.36251853e-10 -2.36251853e-10 7.93225121e-28]
[-2.36251853e-10 2.36251853e-10 -7.93225121e-28]
[ 4.51155982e-09 4.51155982e-09 -1.51477440e-26]
[-4.51155982e-09 -4.51155982e-09 1.51477440e-26]
[-4.51155982e-09 4.51155982e-09 -1.51477440e-26]
[ 4.51155982e-09 -4.51155982e-09 1.51477440e-26]
[-5.72532789e-09 -6.03307416e-10 2.02683949e-27]
[ 5.72532789e-09 6.03307416e-10 -2.02623423e-27]
[ 6.03307416e-10 -5.72532789e-09 1.92224140e-26]
[-6.03307416e-10 5.72532789e-09 -1.92230192e-26]
[ 5.72532789e-09 -6.03307416e-10 2.02562897e-27]
[-5.72532789e-09 6.03307416e-10 -2.02683949e-27]
[-6.03307416e-10 -5.72532789e-09 1.92230192e-26]
[ 6.03307416e-10 5.72532789e-09 -1.92218087e-26]]
stress = [-8.16787234e-11 -8.16787234e-11 -6.32653624e-11 -1.62343242e-27
8.05551258e-34 2.06710058e-50]
energy per atom = -22.726256187939086
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0