Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
Hi Xavier, Thanks for attaching the cif file. You are right that I didn't consider any particular symmetry. I just built the structure with the known lattice parameters from the literature. I thought if I have correct structure I would get correct SCF result even if I don't take advantage

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
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

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Laurence Marks
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 atoms. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
It is multiple of 6 along a & b in case.in0 file. Thanks, Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [laurence.ma...@gmail.com] Sent: Wednesday, December 23, 2015 7:04 AM

Re: [Wien] (no subject)

2015-12-23 Thread said chibani
DEAR TOMAS 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 said 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

Re: [Wien] (no subject)

2015-12-23 Thread Gavin Abo
For Ubuntu, you can read the Ubuntu Documentation. For example, you can go to: https://help.ubuntu.com/ 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?":

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
Hi Prof Blaha, Here is the structure I am using. I tried to be as precise as possible with position coordinates. 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

Re: [Wien] (no subject)

2015-12-23 Thread Tomas Kana
Dear Said, Will you try to initialize in the terminal window instead? Just go to your case directory and type init_lapw With best regards Tomas -- Původní zpráva -- Od: said chibani Komu: wien@zeus.theochem.tuwien.ac.at Datum: 23. 12. 2015

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap is smaller but it doesn't close completely. Thanks, Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Xavier Rocquefelte
Dear Fhokrul 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

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Peter Blaha
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

[Wien] (no subject)

2015-12-23 Thread said chibani
- 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. error: command