Re: [SIESTA-L] pseudo database; Zn configuration

2008-03-15 Thread Nidhi Sharma 
Hi to all,

I am trying to generate the pseudo potential of Sm and S.  I am not able to 
define the last line of pseudo potential input file [rc(s) rc(p) rc(d) rc(f) 
rcore_flag rcore.]

If this data is fixed then from where I can collect this data? 

Regards,
Nidhi

Yurko Natanzon [EMAIL PROTECTED] wrote: Dear Andrei,

On 13/03/2008, Andrei Postnikov  wrote:
 Many thanks for Eduardo Anglada for uploading the ABINIT pseudos!
  Just two related questions:

  1. Does somebody know whether there s a way to see from the .psf file
  if the core correction is included, and with which radius?
yes, the first line has such an info:
#Zr pb nrl nc
nc = no core correction
pcec - core correction exchange

you may find this from the link below by playing with parameters and
cheking the changes in first line of output psf:
http://www.tddft.org/programs/octopus/pseudo.php
(or by using atom for this purposes)

I don't know about the radius, it seems that some standard value is used.


  +-- Dr. Andrei Postnikov  Tel. +33-387315873 - mobile +33-666784053 
 ---+
  | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux,   
   |
  | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, 
 France |
  +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: [EMAIL PROTECTED], [EMAIL PROTECTED]


   
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Re: [SIESTA-L] difference between spin- and nonspoin- polarized .psf ?

2008-03-15 Thread Nidhi Sharma 
Hi to all,

Will anybody guide me that how to modify the .fdf file to get the data for 
energy vs. lattice constant for computing phase transformation.  In which file 
we can obtained this information?

Regards,
Nidhi

reza behnam [EMAIL PROTECTED] wrote: Dear all,

  I am testing a ppt for hcp-co by energy minimization with lattice constant 
and a fixed c/a. with non-polarization option in fdf file it converge very well 
and I am getting a reasonable lattice constant but when I set the  
SpinPolarized T , it dose not  converge! dose it mean that there is a  
difference between spin- and nonspoin- polarized .psf ? How can I fix this 
problem? any advice would be appreciated.

Best Regards,
Reza




  

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[SIESTA-L] isolated- or periodic-slab calculations?

2008-03-15 Thread Yong Liu 
Hi to all,

I have done some slab calculations using SIESTA. Compared with ABINIT,
it actually has not any huge computational burden and the SCF convergence
looks very well. To my knowledge, SIESTA is in the localized-basis set
framework, while ABINIT in a plane-wave-function framework. then the
question is does SIESTA perform an isolated-slab calculation, or a
periodic-slab one like ABINIT?