[Wien] Telnes error during ELNES calculation for supercell

[Jorissen Kevin]

You are using the 'old' TELNES and have trouble with a compilation constant which is set too small for your case.  (This will not happen anymore in the new TELNES2.)
 
Solution : go to $WIENROOT/SRC_telnes.
Edit param.inc and change NATO to the number of inequivalent atoms (or higher, if you plan even larger calculations).  Change NDIF to the number of atom positions in your unit cell (or again, higher, if you wish - these parameters are 'maximum values'.)
recompile by doing 'make' and copy the executable (cp telnes $WIENROOT).
 
Try again - it will work.
 
Good luck,
 
Keivn.
 
 
Kevin Jorissen
 
 
new contact address !!
 
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
 

________________________________

From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Manish Singh
Sent: Mon 14-11-2005 17:25
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Telnes error during ELNES calculation for supercell 



Dear Wien2k users,

While calculating the O-K edge for a supercell using telnes, I get the
following error (telnes.error):

'INILPW' - Too many atoms (NATO too small).

Could anyone please help me regarding this?

Regards,
Manish Singh

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