When I do the md simulation ,I face a problem .The problem is the freedom of the system , I don't know how to set the NFREE ,the default is NFREE=3Nion-3,but there is always a waring that tell me the the number of the freedom is too large .It seems that the NFREE can be reduced when we obey some rules .
So ,what I should set this parameter according different system ?
Thanks ! Waiting for the reply.
HOW to set NFREE for the molecular dynamics simulation?
Moderators: Global Moderator, Moderator
-
VASP001
- Jr. Member
- Posts: 72
- Joined: Tue Oct 27, 2009 2:56 pm
- License Nr.: 176, upgraded to paw
- Location: Hefei National Laboratory for Physical Sciences at the Microscale
HOW to set NFREE for the molecular dynamics simulation?
Last edited by VASP001 on Mon Dec 21, 2009 12:52 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: HOW to set NFREE for the molecular dynamics simulation?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP