ABINIT Discussion Forums • How to relax atomic systems in only one direction?

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How to relax atomic systems in only one direction?

Posted: Tue May 02, 2017 2:10 pm

by Visum

Hello there,

my question is if there is a possibility to relax atomic postions only in one direction and clamp the other.

Thanlks in advance
Visum

Re: How to relax atomic systems in only one direction? [SOLVED]

Posted: Wed May 03, 2017 11:21 am

by ilukacevic

Dear Visum,

Yes, there is. Please, look at the variables

http://www.abinit.org/doc/helpfiles/for-v8.2/input_variables/html_automatically_generated/varrlx.html#natfixx

http://www.abinit.org/doc/helpfiles/for-v8.2/input_variables/html_automatically_generated/varrlx.html#iatfixx

and similar for other directions.

Best regards,

Igor

Re: How to relax atomic systems in only one direction?

Posted: Mon May 15, 2017 2:02 pm

by Visum

Thx for the advice,
i think it works this way, but i found out that optcell 4,5 or 6 is a better way for me.

Just if someone has the same question