[Wien] Ploting DOS

[Stefaan Cottenier]

There is at least a manual way for doing this: read the case.dos*up and 
case.dos*dn files into whatever spreadsheet program (they are simple 
text column files), and make any additions/subtractions of columns you 
want into the spreadsheet program.

Stefaan


On 15/09/2011 8:04, Dr Qiwen YAO wrote:
> 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
>
> **********************************************************
>
> 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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