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,
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:
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
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:
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
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