Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
[xavier.rocquefe...@univ-rennes1.fr] Sent: Wednesday, December 23, 2015 6:54 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure 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

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Wednesday, December 23, 2015 6:57 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure a) As expected, something is wrong with your structure. It should be a hexagonal lattice (H and not P) and the angle

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Laurence Marks
> > 7 > > 0 1 0 0. > > 1 0 0 0. > > 0 0 1 0. > > 8 > > 1 0 0 0. > > -1-1 0 0. > > 0 0-1 0.00000000 > > 9 > > 1 0 0 0. > > -1-1 0 0. > > 0 0 1 0. > > 10 > > 1 0 0

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
4 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure 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

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 3:29 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure The two eigenvalues at K must be identical by symmetry. If you have a splitting of some meV

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Islam, Md F
...@uta.edu] Sent: Wednesday, December 23, 2015 6:22 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure 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

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Xavier Rocquefelte
un...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Islam, Md F > [isl...@uta.edu] > Sent: Wednesday, December 23, 2015 6:22 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Graphene bandstructure > > Hi Prof Blaha, > >     Here is the st

Re: [Wien] Graphene bandstructure

2015-12-23 Thread Peter Blaha
...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 3:29 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure The two eigenvalues at K must be identical by symmetry. If you have a splitting of some me

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Islam, Md F
From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 11:35 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Peter Blaha
From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 11:35 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure Graphene

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Hajar Nejati
I think that RKmax (case.in1) is one of the important computational parameters in an accurate describing of the electronic structure of graphene. I think that RKmax equal to 8.0 leads to a better band structure result for graphene. All the best From: "Islam, Md F" To:

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Islam, Md F
...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 10:20 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure Hi, For graphene, you need to add vacuum in the z-direction in order to avoid interactions between the periodically repeated monolayers

Re: [Wien] Graphene bandstructure

2015-12-22 Thread tran
Hi, For graphene, you need to add vacuum in the z-direction in order to avoid interactions between the periodically repeated monolayers. Maybe the vacuum that you used is not large enough. F. Tran On Tue, 22 Dec 2015, Islam, Md F wrote: Hi, I am trying to do a bandstructure calculation

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Peter Blaha
Graphene is metallic by "symmetry", i.e. EF is at a 2-fold eigenvalue at the K-point and bands cross with a linear dispersion. From where do you know that graphene has a gap in your calculations ?? From :gap in the scf file or from plotting the bandstructure or ... It the state at K is not

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Michael Sluydts
From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 10:20 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Islam, Md F
] On Behalf Of Michael Sluydts [michael.sluy...@ugent.be] Sent: Tuesday, December 22, 2015 11:10 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure While I haven't done any graphene calculations, one of the typical issues in bandgap discrepancies is also

Re: [Wien] Graphene bandstructure

2015-12-22 Thread Islam, Md F
From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Hajar Nejati [hajar.nejatip...@yahoo.com] Sent: Tuesday, December 22, 2015 11:46 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure I think