[Wien] PDOS calculation for slab

[Peter Blaha]

Of course you should calculate the PDOS for all 4 Bi (Se) atoms.
Eventually, you can use the sum-dos option to sum over all Bi atoms.
Check the UG.


> Von: *Burhan Ahmed* <burhan.ahmed at aus.ac.in <mailto:burhan.ahmed at aus.ac.in>>
> Date: Mo., 1. Juli 2024 um 19:26 Uhr
> Subject: [Wien] PDOS calculation for slab
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> 
> 
> Dear experts, I have a question regarding the calculation of DOS/PDOS. I 
> have a slab structure with 5 quintuple layers of Bi2Se3 (with 1 As 
> doped). My concern is, for calculating the DOS/PDOS contribution of say 
> p orbital of Bi atom (or say total of Bi/Se atom) should I have to 
> configure all the Bi p orbital (like 1 p 2 p 3 p 4 p) or I just have to 
> calculate for a single Bi atom and multiply the output it by 4.
> Please kindly help me in this regard.
> 
> Here is the configuration menu
> 
>   ATOM  Bi1: 1  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Bi2: 2  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Bi3: 3  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Bi4: 4  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  As5: 5  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Se1: 6  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Se2: 7  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Se3: 8  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM  Se4: 9  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM Se5: 10  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM Se6: 11  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM Se7: 12  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
>   ATOM Se8: 13  tot,s,p,PZ,PX+PY,d,DZ2,DX2Y2+DXY,DXZ+DYZ,f
> 
> I am using wien2k_23.2 version in a machine with 36 cores and 100 gb of RAM
> 
> Thank You
> 
> Burhan
> 
> 
> 
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-- 
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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
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