[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
] 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
> > 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 0.0000
> > 9
> > 1 0 0 0.
> > -1-1 0 0.
> > 0 0 1 0.
> > 10
> > 1 0 0
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
...@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
...@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
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
...@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
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
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
sl...@uta.edu>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Sent: Tuesday, December 22, 2015 7:21 PM
Subject: [Wien] Graphene bandstructure
Hi,
I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literat
...@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
Hi,
I am trying to do a bandstructure calculation of graphene to check if I can
reproduce results discussed in literature (I am using a unit cell of 2 atoms).
With spin-orbit coupling, there should be a gap of the order of few micro-eV
and without spin-orbit, there should not be any gap at
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
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
] Graphene bandstructure
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
] 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
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
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