Dear Wien2k users,
I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having
problem at the lapwdm step when both -so and -orb are turned on(Error in
LAPW2DM). Also,There is not any errors if I run with only the -orb option (no
spin-orbit coupling)or visa versa.
Your guidance
Dear Users
I uploaded cif file (attached herewith) in Wine2k 14 and after
initialization it changes (attached in .struct formate) completely. What
will be reason behind it? I have followed the post
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02749.html
--
Kind Regards
​dear users
I suppose to run Mn2NiGa heusler compound. I have a problem in determination of
Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry
or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not
very Sensitive to choosing of -6 Ry or -7.5.In
Attaching *struct files will certainly help to facilitate the discussion. The
site of the supercell depends on your future plans and available computational
resources. Do you want to model defects, composition alloy, surface?
Oleg
On Jul 6, 2015, at 12:55, Alpa Dashora dashora...@gmail.com
Did you apply the source code fix to symmetso's clmchange.f of WIEN2k
14.2 and accept the new structure generated by symmetso during initso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html
]?
There is clmchange.f at:
Yes, I'm creating the patches from the files.
For example, if you have a 'new' source code file with changes that were
made to the 'old' source code file, I create the patch file with [
https://en.wikipedia.org/wiki/Patch_(Unix) ]:
diff old.f new.f my.patch
So the patch just contains the
Dear Gavin,
I like the idea of a patch directory. You are creating them from the files?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta
There are two possibilities: use structure editor (an octave tool, which is a
part of Wien2k) or VESTA package. See this thread for details
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html
Once you have the surface, layers can be removed manually to achieve a desired
Use the structeditor (see UG).
It is a very versatile tool and can create a surface from a bulk
structure with arbitrary surface index and chosen atom at the top layer.
On 07/06/2015 05:17 PM, chin Sansu wrote:
Dear Wien2k users
Is there any way to terminate atomic-layer of a surface with
This cif file for Si is in the wrong setting.
As written in the UG, if a spacegroup supports two settings, the one
with inversion symmetry must be chosen.
Si is FCC cubic with atoms in +-(1/8,1/8,1/8)
On 07/06/2015 02:41 PM, Muhammad Sajjad wrote:
Dear Users
I uploaded cif file (attached
Leave E-cut at -6.0 Ry.
A charge leakage of 0.0001 is not a problem, but treating these states
at -7.5 Ry as valence requires huge RKmax for convergence and still
neglects spin-orbit coupling, which is sizable as you can see from the
energy difference of 3P* and 3p
On 07/06/2015 03:27 PM,
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