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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