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

[Nga Do]

Dear Manu,

I am using GGA in the scheme of Perdew-Burke-Ernzerhof and ultrasoft
pseudopotential with the value for cut-off energy 40 Ry for all my
calculations.

Dear Duy,

Here is the plot. Please take a look.

Best regards,
Nga



On Mon, Oct 2, 2017 at 2:47 AM, Duy Le <ttduyle at gmail.com> wrote:

> Please post a plot, instead of data file.
> Thanks
>
> Duy Le
> University of Central Florida
>
> 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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>
>
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-- 
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
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