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

[Nga Do]

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>
>>
>>
>>
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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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