[Wien] Difference in DOS and BAND graphics

[Peter Blaha]

Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does 
not catch the metallic bands, or

you sed the qtl-file from the band-k-mesh instead of the full scf-grid ?

Anyway, check directly the case.scf file. The label is not called :BAND 
but :BAN; to see if it is a metal or an insulator you can also check if 
there is a :GAP line (only with TETRA).


Am 21.06.2023 um 06:18 schrieb Hülya Gürçay:
> Dear WIEN2k users,
>
> I made optimisation for MnVZrP , i found the equilibrium lattice 
> parameter 6.07 A,
> I used this lattice parameter in SCF calculation,
> I copied this SCF file to a new folder and plotted Band and DOS graphs 
> through the interface.
> In the band graph, there is a gap in the spin down channel and the 
> material is semi-metal, while in the DOS graph, metal appears in both 
> the spin up and spin down channels.
> I both plotted in eV and Ry units,
>
> How can i fix this incompatibility?
>
> XC: GGA-PBE
> K points: 20,20,20
> Rkmax:8; Lmax:12,
> Cc: 0.0001; Ec:0.00001
>
> This material has been calculated before with different code , here 
> https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g
>
> Sincerely,
> Hülya
>
> _______________________________________________
> 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

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230621/965cf0af/attachment.htm>