Thanks for attaching the cif file. You are right that I didn't consider any
symmetry. I just built the structure with the known lattice parameters from the
I thought if I have correct structure I would get correct SCF result even if I
Thank you very much for your suggestions/comments.
a) I will create a new structure with H symmetry.
b) I actually answered in one of my previous emails that I have calculated
the gap from bandstructure. Using xmgrace I zoomed in on K point
and found that there is a gap. I tried to use
As a small addendum, you may also need to ensure that the fft size in lapw0
(via case.in0) is a multiple of 6 along a & b to preserve equivalence of
Professor Laurence Marks
Department of Materials Science and Engineering
It is multiple of 6 along a & b in case.in0 file.
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
Sent: Wednesday, December 23, 2015 7:04 AM
thank you for your answer but I d'ont understand this solution because I m
a new in the program lunix ubunto and wien2k please help me
2015-12-23 13:26 GMT+01:00 Tomas Kana :
> Dear Said,
> Will you try to initialize in the terminal window instead?
> Just go to
For Ubuntu, you can read the Ubuntu Documentation. For example, you can
Next, enter in the search box: terminal
Then, you should be able to find things like "What is a terminal and how
do I open and use it?":
Hi Prof Blaha,
Here is the structure I am using. I tried to be as precise as possible with
I think size of the vacuum is sufficiently large so that supercell-supercell
interaction is negligible.
So far what I have got is that with LDA xc if I use 25 x 25 x 1 k-mesh
Will you try to initialize in the terminal window instead?
Just go to your case directory and type
With best regards
-- Původní zpráva --
Od: said chibani
Datum: 23. 12. 2015
Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap is
it doesn't close completely.
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F
Your structure looks strange to me. The angle is 60° and not 120° and it seems
that you do not take benefit of the symetry.
Here is a cif file of graphene based on the graphite structure in which I have
simply increase the c parameter.
The structure you are using may explain why
a) As expected, something is wrong with your structure.
It should be a hexagonal lattice (H and not P) and the angle gamma
should be 120 and not 60, and also the positions need to be changed then.
With an "H" lattice, wien2k keeps the symmetry properly and is less
affected by rounding
- I am running wien2k version 14.2 on a system of type ubunto 12-04 LTS
I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize calculation"
this is displayed.
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