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- From: marc.torrent@cea.fr
- To: forum@abinit.org
- Subject: Re: Re: Re: Unable perform cell relaxation with PAW potentials
- Date: Mon, 12 Sep 2005 11:35:48 +0200
Just corrections to my previous message:
1-When I wrote "tsmear", you should read "ecutsm" (sorry for this).
2-In place of "ecut*dilatmx", put "ecut*dilatmx**2"
3-The procedure I describe is for test only ; you cannot, in fact, avoid the
use of dilatmx...
So waiting for v4.6.4 is the best solution.
Marc
- Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/09/2005
- <Possible follow-up(s)>
- Re: Unable perform cell relaxation with PAW potentials, paul . boulanger, 09/09/2005
- Re: [abinit-forum] Re: Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/09/2005
- Re: Re: Unable perform cell relaxation with PAW potentials, marc . torrent, 09/12/2005
- Re: [abinit-forum] Re: Re: Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/12/2005
- Re: Re: Re: Unable perform cell relaxation with PAW potentials, marc . torrent, 09/12/2005
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