[Wien] a problem in the extended DOS above fermi level

[Robert Laskowski]

hi,
Are you using iterative diagonalization? In this case only small numbers of states above Fermi level is calculated.
To get wide eigenvalue spectrum use full diagonalization.

regards
 
On Thursday 15 May 2008 06:55:22 Dong Su wrote:
> Dear Wien2k Users:
> I updated the wien2k to V8.1 recently. I run several cases in the new version of wien2k. 
> However, the DOS of these cases are limited only to 10 ev above the Ef.(with Ef=3.0-5.0) At the last version of wien2k, I could get DOS up to 40eV with the same parameters. There were no problems during initialization and scf running. This problem happened in all cases I run, like TiC .....
> I have tried to increase the Emax to 5.0(in a case even to 15.0)in case.in1, which does not help.
> I suppose the problem is from compiling or some setups of our parallel computing system(I am using a qsub *** method to do the calculation.)
> Could you please give me some possible reason of this problem? 
> 
> Any suggestions are appreciated.
> 
> 
> Dong SU,Ph.D
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
> 
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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
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