a) For an accurate DOS you MUST NOT use Gaussian braodening, but the
tetrahedron method (standard mode in tetra).
b) What you showed below is just a diagnostic output, telling you, what
to do, namely to increase NWX.
What happens if you increase NWX and recomupile/rerun ?
c) As far as I remem
Hi, in most cases, density of states can be generated by using Gaussian
broadening as is implemented in WIEN2k. But I'm interested in the very fine
details of the DOS at E_f. The parameter NWX in seems to be what limits the
maximally number of k-points that can be generated. I tried to increase it
My personal opinion -- you need to be consistent in terms of the k-point
density, i e. how many k-points you have per au^-3, not the number of
k-points. Of course for simple structures such as these you can go to big
numbers so it won't matter much and energy convergence should be equivalent.
On
Dear users,
I have to calculate and compare the total energy of InN in the wurtzite
and zinc blend phase and also In which is tetragonal. I've read in a
article which to compare materials with different structures (e.g. Cubic
and hexagonal) and with vacancies, the author used the same number of
> Does anyone whether there will be a workshop in 2012?
Most likely yes, but neither time nor place have been fixed yet
(maybe France and/or Japan; early Summer and/or September).
--
P.Blaha
-
Yes, this is because of symmetry.
On Sat, 15 Oct 2011, Yundi Quan wrote:
> I have a question about k-mesh. I specified 1000 kpoints and found 225 k
> points in the k list. I assume that the reason why I only have 225 kpoints
> is because of symmetry considerations. Is it correct?
>
> Does anyone
I have a question about k-mesh. I specified 1000 kpoints and found 225 k
points in the k list. I assume that the reason why I only have 225 kpoints
is because of symmetry considerations. Is it correct?
Does anyone whether there will be a workshop in 2012?
Yundi
-- next part -
Dear Taiiebeh,
K points are needed to describe the solid state effect (periodicity
...). In other words, you express the wave function of the system using
Bloch orbitals instead of molecular orbitals (in a cluster calculation).
As a consequence, the dispersion in energy of the states contained i
Dear wien users,
Hi, For run scf of CNTs how should we select k-mesh? should we always select
1 k-mesh in b and c directions? why?
How many k-points should be used? do number of k-point must be low? why?
Best regards,
-
Be a better friend, ne
9 matches
Mail list logo
