[Pw_forum] HELP !!! How to know the DOS out file right or wrong ?!

[Manu Hegde]

please go through the reported data in literature, make a comparison.
Agreement also depends on type of pseudopotential, cut-off energy so on..

On Sun, Oct 1, 2017 at 1:09 AM, Nga Do <donga38 at gmail.com> wrote:

> ​
> Dear QE users,
>
> I am a new QE user and trying to calculate the electron concentration of
> pure ZnO and some different kind of defects in same system from DOS file.
> But the problem is I am not sure that the DOS file that I calculated is
> right.
> Please give me some advices and suggestions !!!
>
> These are my following steps to calculate DOS ( the attached files below)
> 1) scf calculation
> 2) none scf calculation
> 3) calculate DOS. When I plot the DOS I did shift the Fermi level (9.5021
> eV) (I take it from scf.out file ) to zero ( "F_zno_1.dos" file. ) .
>
> Mesh of k-points in scf calculation is 4x4x3. Firstly, I keep the same
> mesh of k-points for the n-scf calculation.
> I set "occupations = 'fixed'" to find the gap first, and then set
> "occupations = 'tetrahedra' to the DOS step.
> But when I checked the DOS file, I found that there were still states
> between highest occupied ( 8.8056 eV) and lowest unoccupied level  (9.6268
> eV).
> I plot the DOS and can see where is the gap, but why there are states in
> the gap ?!
> I timed double the mesh of k-points for n-scf calculation 8x8x6 and the
> results did not change much. I think the gap from the Fermi level to the
> bottom of Conduction band should not have any states in it.
> Please check my calculations and give me some advices about this issue!?
> Here is the link to attached files, please take a look:
> https://drive.google.com/open?id=0BwnHIyCcZ3jbb0c4eDBXZldOc1E
>
> Best regards,
> Nga​
>
> --
> Nga Do
> Ho Chi Minh City Institute of Physics
> Third floor, Building 1, Mac Dinh Chi street, Ben Nghe Ward, District 1,
> Ho Chi Minh City, Vietnam
> website: www.vast.ac.vn
> Mobile: +84 938 672 414 <+84%2093%20867%2024%2014>
>
>
>
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