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

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
Visum
Posts: 4
Joined: Fri Jan 20, 2017 1:24 pm

How to relax atomic systems in only one direction?

Post by Visum » Tue May 02, 2017 2:10 pm

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
Top
ilukacevic
Posts: 271
Joined: Sat Jan 16, 2010 12:05 pm
Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
Contact:
Contact ilukacevic

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

Post by ilukacevic » Wed May 03, 2017 11:21 am

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
Top
Visum
Posts: 4
Joined: Fri Jan 20, 2017 1:24 pm

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

Post by Visum » Mon May 15, 2017 2:02 pm

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 :)
Top
Locked

Return to “Ground state”