[Wien] f orbitals

[Viktor Zano]

Dear Gavin
I wouldn't know!
Dr. Peter didn't bother to give me a full answer- just to use the UG.
Still waiting for your HELP!
YOU DID YOUR BEST; also the problem that I had was indeed conected to the
browser, as you suspected
Victor

2012/9/19 Gavin Abo <gsabo at crimson.ua.edu>

>  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>
>
>> 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
>> -----------------------------------------
>>
>
>
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