[Wien] flat elnes for HfN

[McGilvery, Catriona M]

Dear Kevin,

 

Thank you for your response.  Having re-run the calculation today it appears that the problem was with the emax value in case.in1 not being set high enough.  In a previous Wien release a lower value of 1.5 was all that was required to get good ELNES agreement.  Despite having tried emax values of 2.3 last week (whilst looking at other variables) with no success, today increasing the energy window to 2.3eV or above when running the telnes2 module gives good agreement.  It may be that I changed the emax value and another variable at the same time adding another error into the calculation resulting in the wrong elnes.  It turns out that using emax=1.5 gave the flat elnes and using 2.0 gave the peak at the fermi energy.

 

Thanks again for your help.


Catriona


________________________________

From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Jorissen Kevin
Sent: Fri 21/07/2006 19:37
To: A Mailing list for WIEN2k users
Subject: RE: [Wien] flat elnes for HfN



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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