forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] Etotal versus etotal

From: TORRENT Marc <marc.torrent@cea.fr>
To: forum@abinit.org
Subject: Re: [abinit-forum] Etotal versus etotal
Date: Fri, 04 Sep 2009 17:51:04 +0200
Organization: CEA-DAM

I further
note that the routine which is called (etotfor or prtene) changes due
to PAW and a number of other criteria, so it may be that the correct
number in your case was etotal, and Etotal was false (using tsmear
instead of tphysel).

No no, I checked that...
You just have to change eent or energies%entropy and this will be OK.

Marc

Re: [abinit-forum] Etotal versus etotal, (continued)
- Re: [abinit-forum] Etotal versus etotal, Bernard Amadon, 09/03/2009
  - Re: [abinit-forum] Etotal versus etotal, Vincent Chevrier, 09/03/2009
    - Re: [abinit-forum] Etotal versus etotal, TORRENT Marc, 09/03/2009
      - Re: [abinit-forum] Etotal versus etotal, matthieu verstraete, 09/03/2009
        
        Re: [abinit-forum] Etotal versus etotal, Vincent Chevrier, 09/03/2009
        
        Re: [abinit-forum] Etotal versus etotal, TORRENT Marc, 09/04/2009
        
        Re: [abinit-forum] Etotal versus etotal, Vincent Chevrier, 09/04/2009
        [abinit-forum] problem with optic, pablo picasso, 09/04/2009
        
        Re: [abinit-forum] Etotal versus etotal, matthieu verstraete, 09/04/2009
        Re: [abinit-forum] Etotal versus etotal, matthieu verstraete, 09/04/2009
        Re: [abinit-forum] Etotal versus etotal, TORRENT Marc, 09/04/2009
        Re: [abinit-forum] Etotal versus etotal, Vincent Chevrier, 09/04/2009
        RE : [abinit-forum] Etotal versus etotal, Marc.TORRENT, 09/06/2009
        
        Re: [abinit-forum] Etotal versus etotal, matthieu verstraete, 09/06/2009
        
        [abinit-forum] problem with optic, Jason Beaudin, 09/08/2009