Dear,
Here's an input
pe Platinum
tm2 2.5
n=Pt c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
12 4
60 1.00 0.00
61 0.00 0.00
52 9.00 0.00
53 0.00 0.00
2.45 2.45 2.45 2.45 0.0
Dear Marcos,
thank you for the comment. What I intended to say was, depending on the
problem you want to study, you will choose a certain functional (or
different functionals) for which you have to consistently generate your
pseudopotentials.
For sure pseudopotentials should in general be tr
Heiko,
One comment on pseudopotentials. Usually pseudopotentials are not optimized
for a particular problem. They are created to be good for any kind of
problem. This is done by setting cutoff radii which yield the softest
possible potential with good agreement of the pseudo-eigenenergies and
loga
Dear BoXiao
I also believe it is important to take into consideration relativistic effects
in Pt, may be someone with more experience on the group can verify my claim.
Best Regards
Ahmed
Ahmed Huzayyin
Postdoctoral Research Fellow
ECE Department
University of Toronto
It should be readable by a suitable Fortran code, even if it is stored
unformatted. Check the manual for the WriteMDHistory flag:
http://www.icmab.es/siesta/manuales/manual-3.0-b/node83.html#3035 and also
the Util folder for possible utilities to read and convert the MD files to
other formats, as w
Dear BoXiao,
you can not simply use any platin pseudo potential. You have to optimize
it for your problem. Further you have to be consistent with the
functional and flavor in the calculation and pseudo potential
generation. Therefore I suggest you use atom, which is provided with the
siesta releas
Dear users
who could sent me the pt.psf file? many thanks!
Best Wishes
dear siesta users,
I am doing molecular dynamics in liquids.After simulation i got .MD
file.Positions and velocities are lying in this file.This file is not
readable.I need these values for each time step for the calculation of
g(r).Kindly help me.
Best regards
surjeet Chandel
HPU Shimla
>
> Dear everyone,
> I try to calculate the band structure of ta2o5, but it is too
> time-consumption, so i doubt that the input file is something wrong,
> please see in the attachment and help me check it.Thanks very much!
> Bo Xiao
Dear Bo Xiao:
your sustem is big and periodic (lot of overlaps
If you don't tell us what the problem is in some detail, no one will ever be
able to help you. Please state the problem in a more detailed way.
Marcos
On Mon, Oct 24, 2011 at 6:01 AM, Surjeet Chandel wrote:
> dear siesta users
> There is a problem in reading the position and velocity in .MD file
dear siesta users
There is a problem in reading the position and velocity in .MD file.Kindly help
me.
Regards,
surjeet Chandel
HPU Shimla
Dear Surjeet，
The attachments is the code used to get the positions for each step in the MD
run or geometry optimization. To compile it, just edit the compiler in the
Makefile and hit make. And the obtained file SystemLabel.mkl can be read by
molekel4.3 which can be download from the following
Dear everyone,
I try to calculate the band structure of ta2o5, but it is too time-consumption,
so i doubt that the input file is something wrong, please see in the
attachment and help me check it.Thanks very much!
Bo Xiao
Ta2O5-band.fdf
Description: a
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