state at K is not degenerate, you have the wrong symmetry and are
not doing graphene.
Am 22.12.2015 um 16:51 schrieb Islam, Md F:
> 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
.
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 of graphene to check if I
> can
> reproduce results discussed in literature (I am using a unit cell of 2 atoms).
&g
0.00 0.00 0.00 Biso 1.00 C
C2 1.0 0.33 0.67 0.00 Biso 1.00 C
"Islam, Md F" <isl...@uta.edu> a écrit :
> Sorry, in my earlier email, I meant to say with 30 x 30 x 1 mesh, gap
> is smaller but
> it
therwise NOT. (best is to use a mesh conpatible with 2 and 3, so 6,6,1
or 12,12,1 ..., because this includes also the M point.
On 12/23/2015 01:22 PM, Islam, Md F wrote:
> Hi Prof Blaha,
>
> Here is the structure I am using. I tried to be as precise as possible
> with position
and 3, so 6,6,1
or 12,12,1 ..., because this includes also the M point.
On 12/23/2015 01:22 PM, Islam, Md F wrote:
> 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 lar
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
om 17:43 schreef Islam, Md F:
> Thanks, for your reply. I have used a vacuum of 30 bohr but I can
> try with larger vacuum to check if it makes any difference.
>
>
> Fhokrul
>
>
>
> From: wien-boun...@zeus.theochem
it means that your structure is
slightly wrong.
Typical errors: positions of 1/3 and 2/3 must be given in full precision.
0. is NOT 1/3
Am 22.12.2015 um 20:31 schrieb Islam, Md F:
> Hi Prof Blaha,
>
> I have got the gap from plotting bandstructure as well as DOS
> calculations.
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
[isl
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&
Dear Wien2k users,
I am trying to do a magnetic impurity calculation on a surface including
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The
calculation is
well converged if magnetization is in-plane but for out of plane magnetization
o see what everybody else has seen, and to think what nobody else
has thought"
Albert Szent-Gyorgi
On Feb 12, 2016 06:19, "Islam, Md F" <isl...@uta.edu<mailto:isl...@uta.edu>>
wrote:
Dear Wien2k users,
I am trying to do a magnetic impurity calculation on a surfac
.
On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F
<isl...@uta.edu<mailto:isl...@uta.edu>> wrote:
Hi Prof. Marks,
Thanks for your comments. The calculation is with single impurity, so there
is no issue with FM or AFM alignment.
I also chose the magnetization such that symmetry i
are necessary and careful testing is necessary, otherwise
you get meaningless numbers.
Am 12.02.2016 um 13:17 schrieb Islam, Md F:
> Dear Wien2k users,
>
> I am trying to do a magnetic impurity calculation on a surface including
> spin-orbit coupling.
> I set the energy and cha
if all operations are either type A or B), you can
neglect symmetso.
Am 28.01.2016 um 17:14 schrieb Islam, Md F:
> Hi Prof. Blaha,
>
> Thanks for your reply. I have sent the structure to your email as you
> have mentioned.
>
>
Hi Prof. Blaha,
Thanks for your reply. I have sent the structure to your email as you have
mentioned.
Regards,
Fhokrul
From: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Dear Wien2k users,
I am having trouble with initializing a job with initso. I am doing a
substitutional magnetic impurity
calculation in a surface supercell (only 2 symmetry operations). After I
relaxed the surface, I did an SCF
calculation (more accurate) without spin-orbit which is
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