[Wien] Ploting DOS

[Dr Qiwen YAO]

Dear WIEN users,
I am now come to a situation:

In my spin polarized calculation, the supercell has 13 atoms, and the calculation does converge nicely.

Here are the atoms for the DOS plot choices from the case.int file:

 ATOM  Sr1: 1  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  Sr2: 2  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  Nd1: 3  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  Co1: 4  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  Co2: 5  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  Co3: 6  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  O: 7  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  O: 8  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM  O: 9  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM O: 10  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM O: 11  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM O: 12  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   
 ATOM O: 13  tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f   

The issue is: I want to consider the overall spin polarized effect from each kind of the atoms instead of each one of the atom - for example, for the Co atoms,  I want to plot all three of the Co atoms overall DOS together for analysis, and the overall effects from 7 of the O atoms in this case  - is there a way I can do this? I know how to plot each of the atom's DOS but that is not what I ultimately wanted. 

Any suggestion or comment will be greatly appreciated.

Kind regards,
Qiwen

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Dr QiWen YAO

JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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