[Wien] Difference in DOS and BAND graphics

[Hülya Gürçay]

Dear Prof. Dr. Peter Blaha,

in case.scf file;

 :GAP (global)   :    0.0    Ry =     0.0   eV (metal)
:GAP (this spin):    0.0    Ry =     0.0   eV (metal)
         Bandranges (emin - emax) and occupancy:
:BAN00011:  11   -1.101467   -1.101123  1.00000000
:BAN00012:  12   -0.070526    0.009478  1.00000000
:BAN00013:  13    0.370443    0.551507  1.00000000
:BAN00014:  14    0.456229    0.563318  1.00000000
:BAN00015:  15    0.484108    0.563318  1.00000000
:BAN00016:  16    0.581468    0.737374  1.00000000
:BAN00017:  17    0.616386    0.737374  1.00000000
:BAN00018:  18    0.697221    0.763196  1.00000000
:BAN00019:  19    0.740434    0.802125  1.00000000
:BAN00020:  20    0.751327    0.811238  1.00000000
:BAN00021:  21    0.816449    0.919080  0.02868010
:BAN00022:  22    0.870736    0.932019  0.00000000
:BAN00023:  23    0.873628    0.936869  0.00000000
:BAN00024:  24    0.925832    0.986489  0.00000000
:BAN00025:  25    0.944819    1.002780  0.00000000
:BAN00026:  26    0.970538    1.031454  0.00000000
        Energy to separate low and high energystates:    0.32044

Thanks in advance
Hülya Gürçay

Peter Blaha <peter.blaha at tuwien.ac.at>, 21 Haz 2023 Çar, 11:12 tarihinde
şunu yazdı:

> 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 listWien at zeus.theochem.tuwien.ac.athttp://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
> -------------------------------------------------------------------------
>
> _______________________________________________
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230621/bdaa3847/attachment.htm>