Dear siesta users,
I am doing electronic and phonon calculations on
LaSb in its zero and high pressure. The LaSb around 10GPa shows a phase
transition from B1 to tetragonal (BCT) structure.
So I want to
calculate the phonon properties of LaSb at BCT structure at 10GPa. So
can anybody tell me what
Dear Siesta community,
a small document composed by me with the primary aim
of giving to students a broader introduction to the concepts of Siesta,
is accessible at
http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
It is more than one month old, in which time I hoped to update it
Dear Andrei,
Thank you for the nice presentation!
Nguyen, Ngoc Ha
Hanoi National University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7891674
Mobile: 0989133436
Dear Andrei:
Thank you very much for such a good introduction to SIESTA.
As usual, your contributions are of a great help. Thanks
on behalf of all the team...
Yours,
The SIESTA Team
--
Jose A. Torres, Ph.D.
Manager of the SIESTA Software
> Dear Siesta community,
>
> a small document composed
Hello,
Thanks for your article. It is very informative but could you give some
additional information on how to choose the k-point mesh?
--- On Wed, 6/3/09, apost...@uni-osnabrueck.de
wrote:
From: apost...@uni-osnabrueck.de
Subject: [SIESTA-L] A draft of small personal tutorial
To: SIESTA-
Radu,
I remember having had problems using old versions of MPICH. Have you tried
MPICH 2.x.x?
Marcos
Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Radu Popa
>
> Hello,
>
> I need help for compiling SIESTA 2.0.2 parallel under mpich.
>
> For the compilation I was follow
> Hello,
> Thanks for your article. It is very informative but could you give some
> additional information on how to choose the k-point mesh?
yes; I updated the text a bit (also on coninuing a calculation)
> http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
Best regards
Andre
Dear Andrei,
You said in your SIESTA-tuto that the frozen phonon calculations usually
proceed after CG relaxation. Is that means we should
first set "MD.TypeOfRun CG" to relax and then change it to "MD.TypeOfRun FC"
with "UseSaveData T" and "MD. UseSaveXV T"
to calculate the force constants? Than
> http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
Dear Andrei,
You said in your SIESTA-tuto that the frozen phonon calculations usually
proceed after CG relaxation. Is that means we should
first set "MD.TypeOfRun CG" to relax and then change it to "MD.TypeOfRun FC"
with "UseS
Dear Lydia Nemec:
We do not have a bibtex file for it, but our suggestion to cite
the ATOM program itself is to do it according to the following
example:
"
...
... we have used the ATOM program\cite{atom}...
...
...
\bibitem{atom} ATOM, a program for DFT calculations
in atoms and pseudopotential
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