[Wien] f orbitals

2012-09-20 Thread Viktor Zano
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,

[Wien] f orbitals

2012-09-19 Thread Gavin Abo
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:

[Wien] f orbitals

2012-09-18 Thread Viktor Zano
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

[Wien] f orbitals

2012-09-17 Thread Peter Blaha
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:

[Wien] f orbitals

2012-09-16 Thread 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