Dear Jonas,
If you're unable to use the atom program, I can recommend the PP-generator
on the octopus-site (
http://www.tddft.org/programs/octopus/wiki/index.php/Pseudopotentials)
I think it uses the same algorithm as the atom-code and gives output in
.psf suitable for siesta.
Best regards
Henrik
Dear All,
I may add the version that I try.
The versions of siesta are:
2.0.2 and 3.0-b
which i used before, and they are OK, but right now they did.
Thank you very much!
SZ
2010/6/8 shizheng wen :
> Dear All,
> First of all, Thank you very much for looking through the mail.
> Few days ago, there
Dear All,
First of all, Thank you very much for looking through the mail.
Few days ago, there was something wrong with the server PC.
We just reinstall the system, and so the compiler and lib and siesta.
The compiling of the SIESTA seams OK.
But the when I run the program, it gives the following er
Could anybody share a pseudopotential for bromine? I run Siesta on Windows and
have problems running pseudopotential generation utility
thanks
Jonas
0.15 eV is way too large, the good results may be due to a fortuitous
error cancellation.
Oh, my! Yes, the default value is 100meV as far as I remember.
Typically I use down to 50meV for bulk-like calculations, so for
pi-stacking you may go even below that value.
Hi Martha
yes, is enough to define SpinPolized as true.
nothing else is required.
Greetings !
Christian
2010/6/7 marta kowalska :
> Hello all,
>
> Does anyone know how to setup a spin polarized calculations in Transiesta?
> Is it enough to define SpinPolarized as true?
> Or mayby someone could
hi again,
Thank you for your reply. I have used the Python 2.5.X and haven't
encountered any problem.But, I changed with='lines' to wl, when I use the
Python 2.6 I'm getting the following error,
File "/usr/lib/python2.6/dist-packages/Gnuplot/PlotItems.py", line 146, in
set_option
raise Error
Dear Siesta 3.0 beta users! Thank you for you time.
I calculate the band structure for different types of graphene based
ribbons and I encountered with the following problems:
1) To calculate the BS for pristine NR I used the relaxation part
MD.TypeOfRun CG
MD.VariableCell .true.
MD.NumCGsteps 40
Hi gregorio,
0.15 eV is way too large, the good results may be due to
a fortuitous error cancellation.
Best regards,
pablo
- Original Message -
From: "Gregorio García Moreno"
To:
Sent: Monday, June 07, 2010 8:14 AM
Subject: Re: [SIESTA-L]
I would also try both longer basis + more polarization orbitals (or
diffuse orbitals).
Remember, PBE CANNOT reproduce vdW attraction!
While LDA overestimates it.
Hi,
when I was playing with siesta, I had the methane dimer as a test case
and was only looking at interaction energies, not the position of the
minium.
From that I found that, with respect to the PAO.EnergyShift only a
value of about 25 meV started to give "converged" results with an
aut
Hi all again
As I told you, I have a problem with pi-stacking distance, which is
smaller than the typical experimental value .According with your
suggestions I have solved my problem from two different ways: .
a) I have reduced PAO.EnergyShift to 0.15 eV (before 0.30 eV),
calculated pi-staking
Dear Erkan,
Another way is to change in the call for gnuplot, change with='lines' to wl,
should work.
Regards
Henrik
2010/6/5 Alberto Garcia
> Dear Erkan,
>
> Starting with version 2.6, Python considers "with" as a reserved word...
>
> This breaks a number of scripts. I suggest you use Python
Hello all,
Does anyone know how to setup a spin polarized calculations in Transiesta?
Is it enough to define SpinPolarized as true?
Or mayby someone could send me an example of such calculation?
Regards,
Martha
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