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> > ----------------------------------------- > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/d91cfdb4/attachment.htm>