[Wien] PLEASE HELP:- Completely flat ELNES!

[Jorissen Kevin]

Why do you repost exactly the same, ignoring my comments completely?
That's not very encouraging for helping you more ...




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



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of a s
Sent: Mon 14-11-2005 2:07
To: wien at zeus.theochem.tuwien.ac.at
Subject: [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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