[Wien] f orbitals (attached file!)

[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120916/13e2f2aa/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: UAl3_new4.struct
Type: application/octet-stream
Size: 16860 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120916/13e2f2aa/attachment.dll>