# [Wien] f orbitals

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Sep 17 07:02:58 CEST 2012

Don't play with ISPLIT. Leave it as set during initialization.

You should use the program QTL (and not lapw2 -qtl) and its input file case.inq

Am 16.09.2012 13:34, schrieb Viktor Zano:
> Dear Wien2k users
> I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).
> Attached the struc file (UAl3_new4.struc).
> The "QTL" calculates special partial charge, and through it a proper input file (*.int).
> I couldn't find how to do it using qtl. Both Wien2k manual and other users didn't help.
> I used different QSPLIT, which didn't help.
> qsplit=-2
> ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,
> ATOM  Al: 2  tot,s,p,pxy,pz,
>
> qsplit=-1
> ATOM  U: 1  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),,,,,d5/2(5/2),f,f5/2(-5/2),,,,,f5/2(5/2),f7/2(-7/2),,,,,,,f7/2(7/2),
> ATOM  Al: 2  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
>
> qsplit=0
> ATOM  U: 1  tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2,
> ATOM  Al: 2  tot,s,p,p1/2,p3/2
>
> qsplit=1
> ATOM  U: 1  tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),
> ATOM  Al: 2  tot,s,p,(1;-1),(1;0),(1;1),
>
> qsplit=2
> ATOM  U: 1  tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2),
> ATOM  Al: 2  tot,s,p,px,py,pz,
>
> qsplit=3
> ATOM  U: 1  tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2),
> ATOM  Al: 2  tot,s,p,pxy,pz,
>
> qsplit=4
> ATOM  U: 1  tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1),
> ATOM  Al: 2  tot,s,p,pxy,pz,
>
> qsplit=5
> ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,
> ATOM  Al: 2  tot,s,p,
>
> qsplit=88
> ATOM  U: 1  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)
> ATOM  Al: 2  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)
>
> qsplit=99
> ATOM  U: 1  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)
> ATOM  Al: 2  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)
>
>
>
>
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>

--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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