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
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
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
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
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
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often completely outdated.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
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
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
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
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
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
11 matches
Mail list logo