Dear siesta users,
Has any one encountered the problem of negative value of projected DOS which is
calculated with the mprop utility? It seems quite unreasonable for me, any
ideas how this come out?
Best regards,
Bing
Thanks for the post...I have also encountered the same problem...Still I
don't understand what is the reason for this unreasonable PDOS...
On Sun, Apr 12, 2015 at 1:01 PM, BingHuang wrote:
> Dear siesta users,
>
> Has any one encountered the problem of negative value of projected DOS
> which is
This is a well known "problem", but has not to do with SIESTA. It has to
do with the physical meaning of the decomposition of DOS to PDOS. If you
decompose to orbitals with different orientation you may probably not have
those "problems".
Zacharias Fthenakis
> Dear siesta users,
> Has any one enc
Dear Fthenakis,
Thanks for your quick reply.
The negative PDOS DOES happen even when the angular channel is "s", which is
certainly orientation independent. How to explain this then?
Yet I've never encountered the same problem if I were tusing VASP or DACAPO
(both are plane-wave based packages) (
Can you provide us any reference..
On Sun, Apr 12, 2015 at 1:23 PM, wrote:
> This is a well known "problem", but has not to do with SIESTA. It has to
> do with the physical meaning of the decomposition of DOS to PDOS. If you
> decompose to orbitals with different orientation you may probably not
I got the negative values of the PDOS while using double zeta polarized
basis set implemented within the SIESTA...Are these basis sets
non-orthogonal?
On Sun, Apr 12, 2015 at 1:40 PM, Emilio Artacho wrote:
> The mentioned well-known problem is related with
> the use of non-orthogonal basis sets.
The mentioned well-known problem is related with
the use of non-orthogonal basis sets. For
orthogonal ones the PDOS is definite positive,
which is what people expect. But for
non-orthogonal ones that is not the case
(although negatve values tend to be small
since the diagonal bit dominates and tha
I fully agree with Emilio.
The fact that you find negative PDOS even for s orbitals has to do with
the interactions between those s-orbitals with the orbitals of the other
atoms, which might give small negative contributions. If you select
different orientations of the atoms, you may have different
In this situation my question is suppose I have obtained negative PDOS for
a particular structure. If I will give this values in the manuscript and
send to any journal for publication and if the referee will ask about this
then what should I do?
On Sun, Apr 12, 2015 at 3:05 PM, wrote:
> I fully
Hi all. I want to generate amorphous SiO2 (fused quartz) structure for my
simulation. I searched it in materials studio but could not find it. any
suggestions from your side?
Younas Khan
Dear all,
Recently, I have come across a thesis by Dr. Mikko Hakala, where it is
mentioned that HSE is implemented in SIESTA. May I know, how to use it
within siesta-3.2 (or any other version) for the energy/optimization
calculations.
Thanking for your help,
Sincerely,
Sharma.
**
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