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

[Duy Le]

I don't see any problem with the plot.
That was the effect of broadening. Check keywords: nguass and degauss

On Mon, Oct 2, 2017 at 2:51 AM, Nga Do <donga38 at gmail.com> wrote:

> 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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>>> Pw_forum mailing list
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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 <+84%2093%20867%2024%2014>
>
>
>
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>
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