[Wien] Difference in DOS and BAND graphics

[Peter Blaha]

You also need to check the other spin !

It looks as if you have almost a semiconductor. This is in full 
agreement with the published paper you quoted.
mBJ or PBE+U will open a gap.



Am 21.06.2023 um 10:48 schrieb 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 
> <mailto: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
>>     <https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g>
>>
>>     Sincerely,
>>     Hülya
>>
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