Dear Prof. Stefaan and Blaha Thank you for your reply. Actually I have to reduce separation energy to -8.5 Ry because core leakage issue was appearing with Ge.
If I focus on Co, the useful information is: *Magnetic moment * VASP WIEN2K Co1 2.530 :MMI001: = 2.35929 Co2 -2.530 :MMI002: = -2.35900 *Core states * VASP WIEN2K VRHFIN = Co: d8 s1 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.0000 T 2S -66.048914 -65.934880 1.00 1.00 1.0000 T 2P* -57.314278 -57.228799 1.00 1.00 1.0000 T 2P -56.225866 -56.137902 2.00 2.00 1.0000 T 3S -7.605100 -7.363843 1.00 1.00 0.9968 F 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909 F 3D* -0.699000 -0.490964 2.00 2.00 0.8948 F 3D -0.684578 -0.477338 3.00 0.00 0.9053 F 4S -0.423921 -0.381223 1.00 1.00 0.1768 F If I use -6 Ry as the separation energy then core states are E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.0000 T 2S -66.048914 -65.934880 1.00 1.00 1.0000 T 2P* -57.314278 -57.228799 1.00 1.00 1.0000 T 2P -56.225866 -56.137902 2.00 2.00 1.0000 T 3S -7.605100 -7.363843 1.00 1.00 0.9968 T 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909 F 3D* -0.699000 -0.490964 2.00 2.00 0.8948 F 3D -0.684578 -0.477338 3.00 0.00 0.9053 F 4S -0.423921 -0.381223 1.00 1.00 0.1768 F According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. Kind Regards On Mon, Sep 14, 2015 at 5:16 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > And of course, make sure that the same DFT functionals are used (not > comparing DFT+U and DFT alone. This could explain the differences on Co. > > PS: In addition, I'd make sure that the basic "electronic structure" is > identical (magnetic moments, DOS, bands, ...) > > On 09/14/2015 04:07 PM, Stefaan Cottenier wrote: > >> >> First guess (assuming everything is numerically converged): do you >> consider the same electrons as valence electrons both in vasp and wien2k >> ? It could happen that a 'semicore' state is taken as valence in wien2k >> and core in vasp. As long as the EFG contribution of these states are >> small, wien2k and vasp will show no differences. But if you hit a >> crystal structure where these states have a larger EFG contribution, >> then the differences will show up. >> >> You can find out whether or not this is the case by (1) explicitly >> taking the same core/valence assignment in both codes, or (2) examining >> the contribution to the EFG of all different oribitals (or regions of >> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9) >> for the procedure to follow in wien2k. >> >> No warranty, just a guess... >> >> Stefaan >> >> >> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad: >> >>> Dear Users >>> >>> I run some test calculations for EFG values for different compounds >>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in >>> agreement with that of previous values. Then I computed the EFG values >>> with WIEN2K and are in strong agreement with previous as well as VASP >>> values. >>> >>> >>> But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with >>> that of VASP values (no previous study available). Actually for Ge and >>> O they agree *but for Co and Ba WIEN2K computed values are almost >>> double*. Could you please guide me where the problem is? I am drawing >>> a table containing the EFG values and also attaching the structure file. >>> >>> WIEN2K calculated values >>> >>> >>> >>> VASP calculated values >>> >>> V_zz (V/m^2 ) >>> >>> Co1 13.22 >>> >>> Co2 13.20 >>> >>> Ba -15.02 >>> >>> Ge 7.49 >>> >>> O1 9.32 >>> >>> O2 9.93 >>> >>> O3 9.42 >>> >>> >>> >>> V_zz (V/m^2 ) >>> >>> >>> Co1 5.97 >>> >>> Co2 5.97 >>> >>> Ba -8.55 >>> >>> Ge 7.54 >>> >>> O1 9.73 >>> >>> O2 10.35 >>> >>> O3 9.00 >>> >>> >>> >>> >>> Kind Regards >>> Muhammad Sajjad >>> Post Doctoral Fellow >>> KAUST, KSA. >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> 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 >>> >> >> -- >> Stefaan Cottenier >> Center for Molecular Modeling (CMM) & >> Department of Materials Science and Engineering (DMSE) >> Ghent University >> Technologiepark 903 >> BE-9052 Zwijnaarde >> Belgium >> >> http://molmod.ugent.be >> http://www.ugent.be/ea/dmse/en >> email:stefaan.cotten...@ugent.be >> >> my conference talks on Youtube:http://goo.gl/P2b1Hs >> >> >> >> _______________________________________________ >> Wien mailing list >> 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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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