[Wien] f orbitals

[Gavin Abo]

In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line:

txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis '

Is this the "general set" for f-orbitals, it looks like it?

ltext.f seems to be unused code.  Instead, $WIENROOT/SRC_qtl/qtltext.f 
is used, which contains:

txt(3,2)='f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), real basis '
...
txf(1)=' A2=xyz  x(T1)=x(x2-3r2/5)  y(T1)=y(y2-3r2/5) z(T1)=z(z2-3r2/5) '
txf(2)=' ksi(T2)=x(y2-z2)   eta(T2)=y(z2-y2)   zeta(T2)=z(x2-y2)'

This should be used for l=3 and qsplit=2.  In 
$WIENROOT/SRC_qtl/QTL-tehnical-report.pdf,
it mentions "octahedral potential".  Would it be proper terminology to 
call this the "octahedral set"
for f-orbitals that the program outputs?

Does this mean that the Wien2k code currently does not output the "cubic 
set"?

The following site has equations (cubic & general set) for the 5f 
orbitals that might be of interest:

http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html

Sorry for giving more questions than answers.  The topic is currently 
beyond by current understanding,
but hopefully it will provide some insight.

On 9/18/2012 11:44 AM, Viktor Zano wrote:
> Hi
> As I said, I used the program QTL (and not lapw2 -qtl)
> The automatic  ISPLIT was -2.
> Sorry, I read the manual and I couldn't find it. I spent few weeks and 
> still don't have a clue!
> So again I ask your help
>
> 2012/9/17 Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>
>
>     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
>
>     Read the UG.
>
>     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)
>
>         Please help, Victor
>
>
>
>     -- 
>     -----------------------------------------
>     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
>     <mailto:pblaha at theochem.tuwien.ac.at>
>     ----------------------------------------- 
>

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