Thank you very much. If there is no Ultrasoft pseudopotentials for siesta.
Which kind of pseudopotential we usually use for the tranisition metals. It
seems nobody use the potential on the siesta Homepage.
On Mon, Apr 5, 2010 at 3:22 PM, wrote:
> > Dear all,
> > I want to construct the Ultrasoft
> Dear all,
> I want to construct the Ultrasoft-pseudopotentials for tranisition
> Metals.
Dear Fen,
Ultrasoft pseudopotentials are not included in Siesta
(to my knowledge)
> I read the David Vanderbilt's paper in 1990. But I can not understand it
> well.
Try harder,
or search for other resourc
Dear all,
I want to construct the Ultrasoft-pseudopotentials for tranisition Metals.
I read the David Vanderbilt's paper in 1990. But I can not understand it
well.
How to decide the cutoff radii and the electron number on each orbital?
Is there anybody can give me some tips?
Thank you very much.
Y
Dear both:
You can find that material in the wiki of the course.
http://wiki.tstutorial.dreamhosters.com/wiki/Main_Page
Go and click at "The Program" to obtain individual session materials
Yours,
--
Jose A. Torres, Ph.D.
Manager of the SIESTA Software
On Sun, 2010-04-04 at 10:57 +0430, akba
So, Vega, what exactly changed from your last email, where you had the
catastrophic compiler error, was it the compilation or the compiler version?
Could you please share it with us? If the compiler version is still Intel
11: have you tested your compilation of siesta with the examples and a real
p
Dear all,
Finally I succeed in compiling parallel version of SIESTA. But I
wondering whether siesta could perform calculations like NEB/CI-NEB to
search transition state and estimate the energy barrier for certain
chemical reactions.
I found some work did by Zhipan Liu in Fudan University(ch
Thank you very much,rrurali!
-- Original --
From: "rrurali";
Date: Sun, Apr 4, 2010 06:10 PM
To: "siesta-l";
Subject: Re: [SIESTA-L] Who have the material of the TranSiesta SchoolProgram
of December 2009
> On Fri, Apr 2, 2010 at 4:07 PM, Gua
On Fri, Apr 2, 2010 at 4:07 PM, Guangping Zhang wrote:
Dear Transiesta users and developers:
Who have had taken part in the TranSiesta School Program of December
2009?Can you send me a copy of the material of it?
The material is freely available at:
http://wiki.tstutorial.dreamhosters.com
Thanks so much!
-- Original --
From: "Mehmet Topsakal";
Date: Sun, Apr 4, 2010 05:19 PM
To: "siesta-l";
Subject: Re: [SIESTA-L] the output files by transiesta
this link should work.
http://www.cesca.es/promocio/aula/
On Fri, Apr 2, 2010
this link should work.
http://www.cesca.es/promocio/aula/
On Fri, Apr 2, 2010 at 5:45 AM, Guangping Zhang wrote:
> Dear Mehmet :
> I can not find anything about the .TRANS files in the manual from
> http://www.cesca.es/en/promocio/aula/index.html#transiesta .You said : The
> third column cont
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