[Wien] ELNES(isplit)

[Jorissen Kevin]

Dear Lu Wei,
 
isplit is only used by lapw2.  It will determine which charge components are written to case.qtl to be used later by telnes.  So you should worry only about the value of isplit at the moment of making the qtl file : that is, when you do x lapw2 -qtl after the scf calculation.
You need to change it only for those atoms of which you want to calculate the spectrum.
 
Let me add that in a couple of weeks, we will release a new telnes program.  With this program, the user will not have to bother about isplit anymore.
 
kind regards,
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653312
fax + 32 3 2653318
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens lu wei
Verzonden: vr 8-7-2005 0:50
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] ELNES(isplit)


Dear all;
 Sorry for not sending all of  the questions at the same time!
 During ELNES simulation for powder samples use formula "N" 
and ISPLIT should be set to 8. I want to ask change the isplit to 8 needs
only once (with no need to go through a complete SCF) to rerun lapw1 and lapw2: 
      x lapw1 and x lapw2 -qtl. right?
Should I  change all of isplit to 8 of  atoms in the unit cell or only the atom with a core hole?
Thanks!

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