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[Mozhgan Amini <mozhganamini@yahoo.com>]

Dear Igor,

I don't want to fix atomic positions, I only want to restrict them in order to avoid overlapping problem in paw calculation! 

Best,

Mozhgan

--- On Thu, 2/4/10, Igor Lukacevic <ilukacevic@fizika.unios.hr> wrote:

From: Igor Lukacevic <ilukacevic@fizika.unios.hr>
Subject: Re: [abinit-forum] Relaxing only atomic positions
To: forum@abinit.org
Date: Thursday, February 4, 2010, 4:38 PM

Dear Mozhgan,

there are variables which fix the atomic coordinates. Check natfix and iatfix variables from the web site

http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#natfix
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#iatfix

Cheers!

Igor L.

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

  

-- 
Igor Lukacevic
Department of Physics
University J. J. Strossmayer
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e-mail: ilukacevic@fizika.unios.hr
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