Hello,
There are no hybrid functionals in SIESTA.
Sefa Nur
University of Pittsburgh
On Fri, Aug 20, 2010 at 5:54 PM, Ben Martin wrote:
> Thanks, that article was very helpful. I'm wanting to use HFX in SIESTA in
> large scale MD simulations, well beyond 1-D polymers. Has anyone seen or
> used B
Thanks, that article was very helpful. I'm wanting to use HFX in SIESTA in
large scale MD simulations, well beyond 1-D polymers. Has anyone seen or
used B3LYP with SIESTA for something like this?
Specifically, I'm looking for an acceptable way to handle iron oxides
(mostly liquid) using SIESTA. Do
On 2010/8/20 22:57, Ren Hao wrote:
Hi Ben,
Maybe the following reference useful:
Implementation of Exact Exchange with Numerical Atomic Orbitals, JCP,
114, 1039(2010)
http://pubs.acs.org/doi/abs/10.1021/jp908836z
Sorry for the error, the work was published on J. Phys. Chem. A, not
JCP. T
Hi Ben,
Maybe the following reference useful:
Implementation of Exact Exchange with Numerical Atomic Orbitals, JCP,
114, 1039(2010)
http://pubs.acs.org/doi/abs/10.1021/jp908836z
good luck
Ren
On 2010/8/20 22:47, Ben Martin wrote:
Has anyone implemented B3LYP, or even just Hartree-Fock, in
Has anyone implemented B3LYP, or even just Hartree-Fock, in SIESTA? If so,
is there anyway I can get the code?
Thanks,
Ben
Dear all,
I'm interested in calculating the polarization in slab along the
direction perpendicular to surfaces (z direction). I have tried by using
Born effective charge, but I want to use a different method.
The slab of SrTiO3 is SrO terminated (charge neutral) and the Ti is
off-centered b
Dear all,
I'm interested in calculating the polarization in slab along the
direction perpendicular to surfaces (z direction). I have tried by using
Born effective charge, but I want to use a different method.
The slab of SrTiO3 is SrO terminated (charge neutral) and the Ti is
off-centered b
We have used a bash script that greps the ChemicalSpecies out of the fdf and
copies them out of a central location. More specifically,
we have our pseudos stored by functional and author
(/share/apps/siesta/vps/lda/ca, /share/apps/siesta/vps/gga/rpbe, etc.). Our
bash
script also greps the fun
In the Utilities/Optimization folder.
From: Bin Shao [mailto:binshao1...@gmail.com]
Sent: Thursday, August 19, 2010 8:51 PM
To: siesta-l
Subject: [SIESTA-L] simplex program
Dear all,
I am a newer to siesta and wonder to optimize the basis. So where and how can I
find the simplex program?
Thank
you can keep the pseudos in one location and then simply use the
symbolic link in every working folder that would reference to the main
location
ln -s main/location/folder/pseudo_name.vpslocal_pseudo_name.vps
Hello all,
Can anybody suggest an easy way to store pseudopotential files in one central
folder rather than having a copy in the working directory? Is there an
environmental variable that tells SIESTA where to look for pseudo files, or
should I just resort to accomplishing this by scripting? (P
you should give more details about the error.
2010/8/20 xiaoru pei
> Hello everyone:
> I am a new user of siesta.Nowadays I am using the transiesta
> to simulate the current.However ,I cannot run the programme correctly. When
> I run the tbtrans , I always meet one error.Would you please
Hello everyone:
I am a new user of siesta.Nowadays I am using the transiesta
to simulate the current.However ,I cannot run the programme correctly. When
I run the tbtrans , I always meet one error.Would you please help me check
the input file ? I am looking forward your help!
Xiao Ru
Thank you very much!
At 2010-08-20 14:42:56，"Fuentes, Adolfo" wrote:
>Dear Zhendong,
>
>Just some personal advice to you (which I think will make things easier for
>you in the future):
>
>1. You ask very basic questions. Here you need to do the hard work of going
>through tutorials, etc., if you
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