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<div class="moz-cite-prefix">In Wien2k 12.1,
$WIENROOT/SRC_qtl/ltext.f contains the following line:<br>
<br>
txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis '<br>
<br>
Is this the "general set" for f-orbitals, it looks like it?<br>
<br>
ltext.f seems to be unused code. Instead,
$WIENROOT/SRC_qtl/qtltext.f is used, which contains:<br>
<br>
txt(3,2)='f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), real
basis '<br>
...<br>
txf(1)=' A2=xyz x(T1)=x(x2-3r2/5) y(T1)=y(y2-3r2/5)
z(T1)=z(z2-3r2/5) '<br>
txf(2)=' ksi(T2)=x(y2-z2) eta(T2)=y(z2-y2) zeta(T2)=z(x2-y2)'<br>
<br>
This should be used for l=3 and qsplit=2. In
$WIENROOT/SRC_qtl/QTL-tehnical-report.pdf,<br>
it mentions "octahedral potential". Would it be proper
terminology to call this the "octahedral set" <br>
for f-orbitals that the program outputs?<br>
<br>
Does this mean that the Wien2k code currently does not output the
"cubic set"?<br>
<br>
The following site has equations (cubic & general set) for the
5f orbitals that might be of interest:<br>
<br>
<a class="moz-txt-link-freetext" href="http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html">http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html</a><br>
<br>
Sorry for giving more questions than answers. The topic is
currently beyond by current understanding, <br>
but hopefully it will provide some insight.<br>
<br>
On 9/18/2012 11:44 AM, Viktor Zano wrote:<br>
</div>
<blockquote
cite="mid:CAOFFwJ5FmUbyV-FqrhfxMBttudnswC7fofGpF34C0=Zf+yLRpQ@mail.gmail.com"
type="cite">
<div dir="ltr">Hi
<div>As I said, I used
the program QTL (and not lapw2 -qtl) </div>
<div>The automatic ISPLIT was -2.</div>
<div>Sorry, I read the manual and I couldn't find it. I spent
few weeks and still don't have a clue!</div>
<div>So again I ask your help<br>
<br>
<div class="gmail_quote">2012/9/17 Peter Blaha <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
Don't play with ISPLIT. Leave it as set during
initialization.<br>
<br>
You should use the program QTL (and not lapw2 -qtl) and
its input file case.inq<br>
<br>
Read the UG.<br>
<br>
Am 16.09.2012 13:34, schrieb Viktor Zano:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
Dear Wien2k users<br>
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).<br>
Attached the struc file (UAl3_new4.struc).<br>
The "QTL" calculates special partial charge, and
through it a proper input file (*.int).<br>
I couldn't find how to do it using qtl. Both Wien2k
manual and other users didn't help.<br>
I used different QSPLIT, which didn't help.<br>
qsplit=-2<br>
ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,<br>
ATOM Al: 2 tot,s,p,pxy,pz,<br>
<br>
qsplit=-1<br>
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),<br>
ATOM Al: 2 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),<br>
<br>
qsplit=0<br>
ATOM U: 1 tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2,<br>
ATOM Al: 2 tot,s,p,p1/2,p3/2<br>
<br>
qsplit=1<br>
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),<br>
ATOM Al: 2 tot,s,p,(1;-1),(1;0),(1;1),<br>
<br>
qsplit=2<br>
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),<br>
ATOM Al: 2 tot,s,p,px,py,pz,<br>
<br>
qsplit=3<br>
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),<br>
ATOM Al: 2 tot,s,p,pxy,pz,<br>
<br>
qsplit=4<br>
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),<br>
ATOM Al: 2 tot,s,p,pxy,pz,<br>
<br>
qsplit=5<br>
ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,<br>
ATOM Al: 2 tot,s,p,<br>
<br>
qsplit=88<br>
ATOM U: 1 tot,s,p,d,f,xdos(i,i),i=1,lxdos2)<br>
ATOM Al: 2 tot,s,p,d,f,xdos(i,i),i=1,lxdos2)<br>
<br>
qsplit=99<br>
ATOM U: 1 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)<br>
ATOM Al: 2 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)<br>
<br>
Please help, Victor<br>
<br>
</div>
</div>
<br>
</blockquote>
<br>
-- <br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
-----------------------------------------
</blockquote>
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