The ABINIT Users Mailing List ( CLOSED )

["Eric J. Walter" <ewalter@particle.physics.wm.edu>]

Dear David, 

I think the easiest and most straight forward thing to do is to run
the atomic pseudopotential calculations within abinit.  Just use a
very large unit cell.  Also, keep in mind that you may need to enforce
a particular symmetry (to get a particular atomic configuration) and
you may want to run the calculation spin-polarized.

Hope this helps,

Eric


On Sun, Aug 28, 2005 at 08:25:48PM -0600, David M. Wood wrote:
> Howdy all!
> 
> I have searched the ABINIT archives and Googled a bit, but have found  
> no answer, or have looked in the wrong places.
> 
> I have been using several of the Troullier-Martins pseudopotentials  
> downloadable from the ABINIT site and would like to compute the  
> cohesive energy of several structures, so I obviously need to run an  
> atomic ground state calculation using the same pseudopotentials.
> 
> Can someone point me toward an atomic code which can read the as- 
> tabulated T-M pseudopotentials [pspcod=1], or otherwise enlighten me?
> [I'd rather not generate from scratch new T-M potentials, though  
> rcpsp looks somewhat like a cutoff radius?]
> 
> Thanks!
> 
> David M. Wood, Department of Physics, Colorado School of Mines,
> Golden, CO 80401; Phone: (303) 273-3853; Fax: (303) 273-3919
> http://www.mines.edu/Academic/physics/people/pages/wood.html