[Wien] PLEASE HELP:- Completely flat ELNES!

[Jorissen Kevin]

Hello,
 
 
the code that you changed in l2main.f is meant to fix case.rotlm.  Can you check that file and see that it looks okay?
 
Your wien version uses TELNES (not TELNES2), which has in its source files folder $WIENROOT/SRC_telnes a file param.inc containing compilation parameters.  Please check that NATO is set to something equal to or higher than the number of inequivalent atoms in your system, and that NDIF is set to a value at least equal to the total number of atom positions in your unit cell.
 
If that doesn't answer your questions, please gzip your case (omitting large files that I won't need, please) and send it to my private e-mail ; I will have a look at it and report back to you and to the wien mailing list.
 
Have a nice weekend,
 
Kevin.
 
 
 
 
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 a s
Verzonden: vr 11-11-2005 5:01
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] PLEASE HELP:- Completely flat ELNES!



Hello Folks

I am running Wien2K_03 on a Pentium 4 2GHz machine with a Red hat Linux 7.3
operating system.

The purpose of my calculations is to simulate ELNES of graphite with a low
concentration of individual C atoms substitutionally replaced by N atoms.

In order to do this simulation, I have constructed a supercell consisting of
8 atoms, with one C atom replaced with a N atom.  The entire calculation
runs perfectly from start to finish, providing a graphite-like carbon ELNES,
as expected.

When I increase the number of cells in the x, y and z directions in the
supercell program, again, the entire calculation runs perfectly from start
to finish, providing a graphite-like carbon ELNES, as expected.

However, when I increase the number of cells in the x, y and z directions
further, so that the struct file consists of 23 atoms, the resultant ELNES
is completely flat!  I absolutely do not change *any parameters* from the
previous simulations (other than a larger no of atoms in the struct file).

When I examine the telnes file of the flat ELNES, *below 0 eV*, it consists
of the energy followed by 5 columns of zeros,i.e.

-2.5    0     0     0     0     0

*Above 0 eV*, it consists of the energy followed by a row of question marks


This problem is clearly related to number of cells (i.e. the size).  I have
already tried the following things:

1.  I have followed precisely the instructions detailed in the FAQ,
"Converting cases from pre-WIEN2k_03 style to WIEN2k_03 style (supporting
more than 99 atoms/cell)"

2.  I have followed precisely the instructions detailed in the ML, that
allows ELNES to be calculated for big systems, i.e.

I changed in SRC_lapw2/l2main.F :
100   FORMAT('inequivalent atom number',I3,' number ',I2,' total ',I2)
to
100   FORMAT('inequivalent atom number',I3,' number ',I2,' total ',I3)


I also changed in SRC_telnes/lecture.f :
100  FORMAT(25X,I2,8X,I2,7X,I2)
to
100  FORMAT(24X,I3,8X,I2,7X,I3)

Please help!



Kindest regards

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