<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 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,<u></u>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),<u></u>p3/2(-3/2),,,p3/2(3/2), d,d3/2(-3/2),,,d3/2(3/2),(d5/<u></u>2)(-5/2),,,,,d5/2(5/2),f,f5/2(<u></u>-5/2),,,,,f5/2(5/2),f7/2(-7/2)<u></u>,,,,,,,f7/2(7/2),<br>
ATOM Al: 2 tot,s,p,p1/2(-1/2),p1/2(1/2),<u></u>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,<u></u>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,(<u></u>2;-2),(2;-1),(2;0),(2;1),(2;2)<u></u>,f,(3;-3),(3;-2),(3;-1),(3;0),<u></u>(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-<u></u>y2),dxy,dxz,dyz,f,A2,x(T1),y(<u></u>T1),z(T1),ksi(T2),eta(T2),<u></u>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),<u></u>d(yz+xz),dxy,f,A2,[x(T1)+y(T1)<u></u>],z(T1),[ksi(T2)+eta(T2)],<u></u>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)<u></u>+xy],d[yz+xz],f,A2+zeta(T2),x(<u></u>T1)+ksi(T2),y(T1)+eta(T2),z(<u></u>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,<u></u>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,<u></u>lxdos2)<br>
ATOM Al: 2 tot,s,p,d,f,xdos(i,i),i=1,<u></u>lxdos2)<br>
<br>
qsplit=99<br>
ATOM U: 1 tot,s,p,d,f,xdos(i,j),j=1,i),<u></u>i=1,lxdos2)<br>
ATOM Al: 2 tot,s,p,d,f,xdos(i,j),j=1,i),<u></u>i=1,lxdos2)<br>
<br>
Please help, Victor<br>
<br>
<br>
<br></div></div>
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</blockquote>
<br>
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------------------------------<u></u>-----------<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 href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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