[Wien] Freestanding Pb slab calculation

2010-09-09 Thread Bartosz Slomski
My thunderbird released the message earlier then expected... :) I tried to set up the .inso file like: WFFIL 10 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 0. direction of magnetization (lattice vectors) 2

[Wien] Problem in band structure calculations

2010-09-09 Thread Subhra Kulshrestha
Kulshrestha -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/0c1f074b/attachment.htm> -- next part -- A non-text attachment was scrubbed... Name: 938355-27746.gi

[Wien] Problem in DOS plotting

2010-09-09 Thread Subhra Kulshrestha
figure). Regards and thanks, Subhra Kulshrestha -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/3d3b259b/attachment-0001.htm> -- next part -- A non-text attachme

[Wien] [Job] Opening of graduate positions at Yonsei University, South Korea

2010-09-09 Thread Aloysius Soon
At present, there are openings for graduate students (M.Sc. and/or Ph.D.) in the newly-established group of Prof. Aloysius Soon at the Department of Materials Science and Engineering, Yonsei University, Seoul, Korea. Yonsei University, one of the oldest universities in South Korea, is a private

[Wien] Freestanding Pb slab calculation

2010-09-09 Thread Bartosz Slomski
Dear Prof Blaha, thank you very much for your advice. Now the structure looks as you said. So after creating the struct file sgroup found the right symmetry I have now another question. The bandstructure of my slab looks now as known from literature. Now I would like to run a second SCF cy

[Wien] afminput ???????

2010-09-09 Thread Peter Blaha
I can't say where the problem is. Make sure you have: Case.struct_supergroup and not case.struct_super group You should also update to a new WIEN2k version. Questions for WIEN2k_5 are often completely outdated. > I'm using the Wien2k_5 version compiled with gfortran. I made struct > file and

[Wien] Band-gap for Meta-GGA with 10.1

2010-09-09 Thread Laurence Marks
Has anyone calculated a band-gap for a (hybrid) Meta-GGA by adding/subtracting charge with 10.1? The numbers I am getting do not seem to make sense (they did a year or so ago), and there may be some subtle points with the revised background correction which I am missing (and don't seem to be docume

[Wien] ACML and gfortran strange segfaults

2010-09-09 Thread John Rundgren
Dear Professor Blaha, Reading about a couple of bugs lately, I wonder if bug repairs could be currently published on WIEN2k's home page, for instance, under Known limitations and bugs. Would be easy to look up. With best regards, John Rundgren KTH On Thu, 2010-09-09 at 07:25 +0200, Peter Blaha wro

[Wien] Freestanding Pb slab calculation

2010-09-09 Thread Peter Blaha
The structure is still wrong. You should "see" it in xcrysden. The atoms must be at (0,0), (1/3,2/3) and (2/3,1/3) (A,B,C) and not at (1/3,1/3),... You cannot simply change the angle gamma from 60 to 120 without changing also the positions. I think it is pretty simple: Create the structure with o

[Wien] problem in intialisation

2010-09-09 Thread Pooja Rana
Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/b4046

[Wien] ACML and gfortran strange segfaults

2010-09-09 Thread Peter Blaha
Sorry. I just looked up the code in my current version, and there everything is fine. However, the distributed WIEN2k version contains the problem of dosold1=0.d0 and this statement should be moved into the if block after allocation of dosold1. Am 08.09.2010 17:54, schrieb Martin Kroeker: > So