[Wien] narrow band at the Fermi level in organic system

[Andrei Postnikov]

Hallo,

If you difference in width is not due to artificial broadening in DOS,
then you can examine the .qtl files, to check how your particular
band of interest disperges over all k-points. Then, if the overall
dispersion is indeed larger than you'd expect from your spaghetti calculations,
you'll see which k-points are responsible for this.

Good luck,

Andrei Postnikov

 +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+
 | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
 +-- apostnik at uos.de --------- http://www.home.uni-osnabrueck.de/apostnik/ --+

On Tue, 28 Sep 2004, Hailand wrote:

| Dear Wien2k  users :
|    I have calculated a larger organic system (the space group is  P21/n and there are 36 inequivalent atoms in the unit cell ). The DOS shows that there is a narrow spin-up band (about 0.3ev wide) crossing the Fermi level. But the band  calculation along the k direction like A(0,0,0)--->B(0,-1,0)--->C(0,-1,-1)-- D(0,0,0)  shows that there is only a much narrower band (only about 0.04 eV) near the Fermi level. I have also chosen  several other k directions,  but the spin-up band near the Fermi level are all about only 0.04eV wide. These k points are  generated by the XcrysDen program.   Furthermore, the E-k  dispersion is not very smooth as usual case. I want to know if someone can help me to solve this problem.
|
| Thanks
|  Hai