[Wien] f orbitals

[Viktor Zano]

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>

> 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
>>
>>
>>
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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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