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 > > ********************************************************** > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien