[Wien] isplit option in the struct file

[David Holec]

Thanks Kevin,
 
I am setting ISPLIT=99 only for the atom for which I am calculating ELNES.
If I am taking into account a core hole, then this atom is 'identified' and
uniquely determined from the very beginning of the calculation and that is
when I can easily and with no harm set ISPLIT=99 for this atom whereas I
keep the values set by SYMMETRY for the others.
 
Best wishes,
David
 

__________________________________________________

David Holec               
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.   

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________




 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Jorissen Kevin
Sent: Thursday, July 26, 2007 11:35 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] isplit option in the struct file


Hi David,
 
ISPLIT is indeed simply an output parameter used for the case.qtl file.  It
is only active in a "x lapw2 -qtl" calculation.  So, it shouldn't matter
that you change it earlier on.
 
"x lapw2 -qtl" can, sometimes, take a lot longer for isplit=99 than for
other isplit values.  So it's good to think about which atoms you'll want
ELNES for, and then run it once with isplit set to 99 for all those atoms
(and to the default value for all other atoms).
 
And remember, case.struct is formatted, so make sure you get "ISPLIT=99" in
case.struct, not "ISPLIT= 99" etc.
 
 
Kevin.
 
 
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 David Holec
Sent: Thu 7/26/2007 1:08
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] isplit option in the struct file



Dear Wien2k users

I am calculating orientation resolved ELNES spectra using the Telnes
routine. For that I need to set the isplit parameter on the particular atom
to 99. Is there any harm to my calculations if I do this at the very
beginning of the calculation (i.e. before the SCF cycle) or if I leave this
setting even for subsequent SCF cycle (e.g. with higher number of k-points)?


My understanding is that as during the SCF cycle is run only x lapw2, the
partial charges are not calculated and thus this setting does not matter for
SCF cycle itself. Is this right? I am interested now only in the sequence
SCF cycle -> Telnes -> SCF cycle ... I am not doing any other analysis such
as DOS.

Many thanks,
David

__________________________________________________

David Holec              
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.  

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________





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