[Wien] telnes2 error

[Jorissen Kevin]

Hi Howard,
 
it seems a trivial error has crept back into the code which I thought I had resolved earlier.
Anyway :
editing $WIENROOT/SRC_telnes2/insld.f
and changing on line 140
read(18,'(////)')
to
read(18,'(/////)')
makes the program run through with your files.
 
I hope this also helps for you?
 
Regards,

Kevin.
 
 
 
PS : Don't forget, this version of telnes2 is suited for relativistic dipole calculations only (nonrelativistic, you may use any transition you like).
 
 
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
 

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens Howard Sheng
Verzonden: za 26-11-2005 17:10
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] telnes2 error



Dear Wien2k users,

I am trying to calculate the ELNES of a disordered metallic glass,
which contains 100 (inequivalent) atoms and was quenched using the
VASP simulation package. The SCF calculation runs without any problem.
Now, when I proceed to use telne2, (x telnes2 -c),   there is an error
message showing "input conversion error, unit 18",  (unit 18 is file
case.vsp).

The error message in telnes2.error is "Error in HFSD 2".

Could someone please tell me how to solve the issue?  Please also let
me know what information you need.

Your help is greatly appreciated.

Howard

Dept. Materials Science and Engineering
Johns Hokins Univeristy
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