The ABINIT Users Mailing List ( CLOSED )

[Igor Lukacevic <ilukacevic@fizika.unios.hr>]

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:

sympa.1265286761.19053.407@abinit.org" type="cite">

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
Trg Ljudevita Gaja 6
31000 Osijek
Croatia

tel. +385 31232713
fax. +385 31232701

e-mail: ilukacevic@fizika.unios.hr
web:    www.fizika.unios.hr/~ilukacevic