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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