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

[Duy Le]

Please be more specific. What is the number did you get?
I am not assuming you have 8 valence electrons. Check your scf or nscf
output to see number of electrons.

DL

On Mon, Oct 2, 2017 at 12:53 PM, Nga Do <donga38 at gmail.com> wrote:

> Dear Duy Le,
>
> I would like to check the values of the DOS file right or not, so I
> calculate the total valence electron.
> I do a Integral from the Fermi level to minus infinite. Total valence
> electrons in ZnO are 8.
> But the obtained result is not equal 8. It is always larger than 8.
> please give me some advices for this.
>
> Best regards,
> Nga
>
>
> On Mon, Oct 2, 2017 at 9:16 PM, Duy Le <ttduyle at gmail.com> wrote:
>
>> 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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>>>>>
>>>>
>>>>
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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>
>>>
>>>
>>>
>>> _______________________________________________
>>> 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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> Pw_forum mailing list
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