[Wien] PDOS calculation for slab

Burhan Ahmed burhan.ahmed at aus.ac.in
Mon Jul 1 19:26:08 CEST 2024


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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