Re: [SIESTA-L] Posible SPAM: Citation for ATOM

2009-06-03 Thread Jose A. Torres
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

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread Zhong-Li Liu
> 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

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread Zhong-Li Liu
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

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread apostnik
> 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

Re: [SIESTA-L] Linking problem when trying to get a parallel SIESTA 2.0.2

2009-06-03 Thread Marcos Verissimo Alves
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

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread John Appleton
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-

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread Jose A.
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

Re: [SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread Nguyen Ngoc Ha
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

[SIESTA-L] A draft of small personal tutorial

2009-06-03 Thread apostnik
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

[SIESTA-L] Calculation at high pressure

2009-06-03 Thread bipul rakshit
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