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On 12/21/2015 06:51 PM, venkatesh chandragiri wrote:
> I have done parallel SCF calculations in a cluster (the
> case.vector_* files are created in a separate scratch folder) and
> later I was copied the entire folder into a local computer due to
> m
Dear WIEN2k users,
We are happy to announce the WIEN2k workshop for 2016. It will be held at:
McMaster University, Hamilton, Canada
4. - 7. June 2016
and hosted by O. Rubel (who contributed the BerryPI package to WIEN2k).
The 23rd workshop in the history of
Hi,
I was wrong, since there is no detail on the construction of the potential
in Dufek's thesis. To my knowledge, there is unfortunately no document
where the construction of the potential is explained in great details
specifically for WIEN2k. This is not trivial and made more complicated by
the
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 D
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 o
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.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
t...@theochem.tu
While I haven't done any graphene calculations, one of the typical
issues in bandgap discrepancies is also the existence of strain. Ensure
your lateral lattice parameters are optimized using your current
functional so that you're certain you are looking at the band structure
of the energetic mi
Hi Michael,
Thanks for your comments. You may be right. I haven't relaxed lateral
lattice parameters, just used the experimental values.
Best regards,
Fhokrul
From: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]
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 deg
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: A Mailing list fo
Hi Prof Blaha,
I have got the gap from plotting bandstructure as well as DOS calculations.
I can see the linear dispersion at the K point just like the way it is suppose
to be
when I plot all the bands in eV range. But if I zoom in at the K point in meV
range,
I can see the gap.
I don'
Hi,
Thanks for your suggestion. I have checked up to RKmax=9 but the gap
didn't close. But I was using GGA xc functional. I will try with LDA if it
makes
any difference. I read in some paper, LDA is supposed to be used for these
calculations.
Regards,
Fhokrul
_
Hi, All:
I met a problem in the initialization stage. I’m currently testing the effect
of distance between clusters in nano wire calculation. When the distance is
small (size of unit cell is small), everything is initialized properly. When I
increase the distance until the size of unit cell is
The two eigenvalues at K must be identical by symmetry.
If you have a splitting of some meV 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
You are running out of memory.
You cannot run 70x30x30 unit cells on a PC and in sequential mode.
Am 22.12.2015 um 22:00 schrieb Hu, Wenhao:
Hi, All:
I met a problem in the initialization stage. I’m currently testing the effect
of distance between clusters in nano wire calculation. When the di
Dear all
Can Wien2k calculate magnetostriction for compound like SmFe2?
Thanks a lot in advance.
Dr. Tarek Hammad.
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