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Re: [abinit-forum] Relaxing only atomic positions

From: Martin Häufel <martin.haeufel@googlemail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Relaxing only atomic positions
Date: Thu, 04 Feb 2010 15:26:34 +0100
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Dear Mozhgan,

try toldff or (even better) tolrff for geometry optimization. And also set tolmxf.

Martin Haeufel
TU Munich, WSI (T33)
www.wsi.tum.de

On 04.02.2010 13:41, mozhganamini@yahoo.com wrote:

Dear Abinit users,

I've tried to relax only the atomic positions of CdO supercell with 1 impurity
atom within paw 20 electron potential from abinit website for Cd.
during relaxation my program stops because of overlapping problem in paw
calculation.
I want to know, is there any parameter in abinit to define in input file for
restricting atom positions during relaxation (because if they don't move too
much, overlapping doesn't occur)?

for relaxing I have these parameters in my input file: optcell 0 ionmov
2

Thanks alot in advance

Best Regards,
Mozhgan

[abinit-forum] Relaxing only atomic positions, mozhganamini, 02/04/2010
- Re: [abinit-forum] Relaxing only atomic positions, Igor Lukacevic, 02/04/2010
  - Re: [abinit-forum] Relaxing only atomic positions, Mozhgan Amini, 02/04/2010
- Re: [abinit-forum] Relaxing only atomic positions, Martin Häufel, 02/04/2010