[Wien] The TELNES errors in calculation Hf O23 edge in defective HfO2 supercell structure

[Jorissen Kevin]

Hello ? (seems your name got cut off?)
 
 
Thanks for your feedback.
 
1/  You did the right thing : all inequivalent spectra need to be calculated separately, then summed.  No shortcuts here.  The ATOMS option sums equivalent atoms - not inequivalent atoms.
 
2/  Thanks for including case.struct, but there's still not enough information here for me to diagnose your error message.  Please send details, including files, to my private account (the wien ML blocks larger attachments).  As a general rule when asking for help, send files such that A/ The person helping you can see easily what you're doing ; B/ This person can easily reproduce your calculation, without having to run it from the start (especially when doing supercells!).  Eg., when it's about telnes2, a look at telnes2.def will tell you which files will be of use to me.
 
Thanks,
 
 
Kevin Jorissen



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 ???
Sent: Wed 8/2/2006 20:58
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] The TELNES errors in calculation Hf O23 edge in defective HfO2 supercell structure



Dear wien user.

I installed wien2k_05 version to Linux cluster which is operated by linuxif8. 

I made up monoclinic HfO2 and its defective supercell structure, and got their Density of states.

Actually I would like to get their ELNES peak. I upgraded TELNES.2 program.

I tried to get Hf O23 edge (n=5, l=1) and O K edge of the defective supercell structure (2*1*1 HfO2 supercell with a vacancy in a Oxygen site).

There was always errors for the peak of Hf O23 edge and sometimes for the peak of O K edge.

I want to hear some advice about two below.

1. As it is supercell, I had to calculate every peak of uneqivalent O K edge and summed them. I'm not sure it is right method to get ELNES peak of O K edge. I saw "ATOMS" option in manual for the unequivalent atoms. Do I refer to it for my case?


2. Here is the error massage when I run telnes2 program to get the peak of Hf O23 edge. What should I do for the next step.
cat telnes2.error
Error while writing output in WriteAveragedSpectrum







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