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

[Tran, Fabien]

You have to make sure that you are comparing the gaps from Analysis and DOS for the same functional. And if you create a new k-mesh for DOS, then you need to execute lapw1 with -orb option (x lapw1 -orb -up/dn).


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, April 23, 2020 12:51 PM
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"

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
_______________________________________________
Wien mailing list
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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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