Can you provide us any reference..
On Sun, Apr 12, 2015 at 1:23 PM, fthe...@iesl.forth.gr 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
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
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 ea...@cam.ac.uk wrote:
The mentioned well-known problem is related with
the use of
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 hbdft2...@gmail.com wrote:
Dear siesta users,
Has any one encountered the problem of negative value of
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
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
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,
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
