[QE-users] Bandstructure with HSE provides wrong eigenvalues

[Thomas Brumme]

Didn't see this ;)

Well, anyway, there are 2 flaws in the input of Stefan.
First the different nqx as noticed by Layla and furthermore
the k-point list in the "bands" calculation is wrong.
One has to give the k points along the path in the Brillouin
zone after the list of the regular grid and everything needs
to be in the scf calculation. I.e.

K_POINTS {tpiba}
1778
   0.0000000   0.0000000   0.0000000 1
  -0.0833333   0.0833333  -0.0833333 1
  -0.1666667   0.1666667  -0.1666667 1
  -0.2500000   0.2500000  -0.2500000 1
  -0.3333333   0.3333333  -0.3333333 1
  -0.4166667   0.4166667  -0.4166667 1
   0.5000000  -0.5000000   0.5000000 1
   0.4166667  -0.4166667   0.4166667 1
   0.3333333  -0.3333333   0.3333333 1
   0.2500000  -0.2500000   0.2500000 1
   0.1666667  -0.1666667   0.1666667 1
   0.0833333  -0.0833333   0.0833333 1
   0.0833333   0.0833333   0.0833333 1
   0.0000000   0.1666667   0.0000000 1
  -0.0833333   0.2500000  -0.0833333 1
  -0.1666667   0.3333333  -0.1666667 1
...
    0.50000000  0.50000000  0.50000000     0
    0.44444444  0.44444444  0.44444444     0
    0.38888889  0.38888889  0.38888889     0
    0.33333333  0.33333333  0.33333333     0
    0.27777778  0.27777778  0.27777778     0
    0.22222222  0.22222222  0.22222222     0
    0.16666667  0.16666667  0.16666667     0
    0.11111111  0.11111111  0.11111111     0
    0.05555556  0.05555556  0.05555556     0
    0.00000000  0.00000000  0.00000000     0
    0.00000000  0.00000000  0.00000000     0

The zero weight in the last column is important.
This is what I understand from your (Lorenzos) answer.
The interpolation is however much faster. For well behaved
bands (i.e., no complicated crossings or kinks) BoltzTraP works
and it is really fast ;) For those band structures with crossings
it is more involved as you need to sort the eigenenergies more
or less by hand - or maybe bands.x can help...

Cheerio

Thomas


On 07.05.2018 09:18, Lorenzo Paulatto wrote:
> On 06/05/18 17:34, Dr. Thomas Brumme wrote:
>> Paulatto and I cite his answer at the end of the mail - you can find it
>> under the following link:
>
> I'm flattered that my badly-spelled answer is taken in such a 
> consideration, although it is important to notice that it was actually 
> to Stefan himself that the answer was given! And he was actually using 
> the extra point with zero weight trick. I told him to ask here about 
> the eigenvalues discrepancy, because I did not know what could be the 
> cause.
>
> cheers
>

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de