[Wien] ACML and gfortran strange segfaults

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:

[Wien] problem in intialisation

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/b4046fa0

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

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

[Wien] Problem in DOS plotting

the 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 attachment

[Wien] Problem in band structure calculations

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.gif Type

[Wien] afminput ???????

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 Questions for WIEN2k_5 are often completely outdated.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] Freestanding Pb slab calculation

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

[Wien] Freestanding Pb slab calculation

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] Band-gap for Meta-GGA with 10.1

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