Look at the UG on page 246 (Chapter 12 Trouble Shooting)
*FERMI LEVEL not converged (or similar messages)...*
There are 2 suggestions under this heading. Try these in order. The problem
will be solved.
Regards
Sanjay Pachori , 20 Ağu 2020 Per, 06:10
tarihinde şunu yazdı:
> Dear WIEN2K Users,
>
Dear wien2k users,
I calculated the energy band gap values using the hybrid function (YS-PBE0).
The k-point value in one calculation is 4 * 4 * 4, in another calculation
is 6 * 6 * 6.
I wrote the nband number as occupied+1 in both calculations.
The energy band gap in the second calculation,
Dear Wien2k users,
In DOS calculation with -hf flag,
I do this steps
x lapw2 -qtl -hf
LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
x tetra -hf
qtl-reading error 0.000E+00 4 0.9992300 0.000E+00
0.4996100 0.000E+00 0.000E+00 0.000E+00
ou should be able to find this in the UG even without knowing the page
> number. TIPP: Use search in the pdf file viewer.
>
>
> Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> > In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF.
> > After this calculation
ny k-points do you have ?
> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
> you have ?
>
>
> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> > Dear Wien2k users,
> > In DOS calculation with -hf flag,
> >
> > I do this steps
>
ll symmetry operations are lost (at least for a
> larger supercell).
>
> PS: Experiment measures an "average structure", and therefore find a
> high symmetry SG. They put on the same position half a In and half a Al
> atom.
> Of course, this is not reality.
>
> Am
Dear Wien2k users,
In my original struct file, I have (B Lattice) 3 non equiv. atoms (Chemical
form: AgInS2), space group 122_I-42d, and 8 number of symmetry operations.
I do 2x2x2, P lattice type supercell and I have 48 non equiv. (16 Ag, 16
In, 16 S) atoms. I want chemical form like
7 matches
Mail list logo
