[Wien] flat elnes for HfN

[Jorissen Kevin]

Re my previous reply :
is this a problem of the telnes2 program, or of other parts of the code?  I.e., if you calculate the DOS using the current wien version, do you see the same rubbish as in the elnes spectrum, or not?

Thanks,


Kevin Jorissen



Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.

phone  +1 206 543 3904
fax      +1 206 685 0635

e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of McGilvery, Catriona M
Sent: Fri 7/21/2006 8:22
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] flat elnes for HfN
 
Dear Wien Users,

 

I am having a bit of bother plotting the ELNES for HfN (Fm3m).  I am using the most recent release of Wien.  This calculation worked on a previous version but now no longer works even though the parameters input into the calculation are the same.  No error files are generated for either the SCF or telnes2.  The output spectrum is either a horizontal flat line or a sharp peak with a full-width half-max of about 2eV at the fermi energy, depending on the parameters in the .in1_st input file.  A similar question has previously been posted on the mailing list regarding flat elnes but there was no corresponding reply.  Calculations have also been carried out for TiN (same space group) and hafnia with no major problems.  I would be grateful for any comments or suggestions.

 

Regards

 

Catriona

 

 

Catriona McGilvery

Department of Materials

Imperial College London

Prince Consort Road

London

SW7 2AZ


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