[Wien] Why the GAP appeared in DOS plot is lower than the GAP obtained during "Analysis"

[shamik chakrabarti]

I have used 38 k-points for simulating 28 atom cell (LiNiMO4 type
material). I have used GGA+U initially & then TB-mbj as a
perturbation latter.

with regards,

On Thu, 23 Apr 2020 at 15:19, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Either you k-mesh during SCF was very coarse or you made a mistake during
> in the procedure to make DOS.
>
> You have to provide more details: which functional did you use (PBE ,
> PBE+U, ...), which system, which k-meshes, etc.
>
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Thursday, April 23, 2020 11:35 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Why the GAP appeared in DOS plot is lower than the
> GAP obtained during "Analysis"
>
> Dear Dr. Tran,
>
>              The gap appeared is 4.606 eV in the "Analysis" while the plot
> shows 3.62 eV.
>
> with regards
>
> On Thu, 23 Apr 2020 at 13:43, Tran, Fabien <fabien.tran at tuwien.ac.at>
> wrote:
>
>> The gap shown in Analysis is :GAP in case.scf. If a different k-mesh
>> (than the one used during the SCF calculation) is used for generating the
>> DOS, then there may be a difference. Typically, one should increase the
>> k-mesh for DOS.
>>
>> What is the difference between the gaps in Analysis and DOS in your case?
>>
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> shamik chakrabarti <shamik15041981 at gmail.com>
>> *Sent:* Thursday, April 23, 2020 10:01 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Why the GAP appeared in DOS plot is lower than the GAP
>> obtained during "Analysis"
>>
>> Dear Wien2k users,
>>
>>                              We have seen that the GAP appeared in DOS
>> plot is lower than the GAP obtained during "Analysis". Why it is so? what
>> is the meaning of GAP appeared during "Analysis"
>>
>> Looking forward to your reply in this regard.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
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>> Wien mailing list
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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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