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-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@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.t...@tuwien.ac.at<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto:shamik15041...@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.t...@tuwien.ac.at<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto:shamik15041...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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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