Hi,
I am trying to relax a surface However, the free, as well as fixed atoms, are moving significantly. Also got an error message - Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
I am adding the files here.
Regards,
MG
Fixed atoms are moving!
Moderators: Global Moderator, Moderator
-
musanna_galib
- Newbie
- Posts: 22
- Joined: Fri May 07, 2021 7:29 pm
- License Nr.: 20-0330
Fixed atoms are moving!
You do not have the required permissions to view the files attached to this post.
MG
-
merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: Fixed atoms are moving!
Dear MG,
You probably want to set ISIF to some other value.
Note, ISIF=3 allows for changes in the volume and cell shape, i.e. you allow for changes of the Bravais lattice.
Selective Dynamics, just freezes the position with respect to the Bravais lattice.
Guessing from your question, I assume you want to set ISIF=2 (default value).
Also, following tutorial might be interesting for you:
wiki/index.php/Surface_Science_-_Tutorial
You probably want to set ISIF to some other value.
Note, ISIF=3 allows for changes in the volume and cell shape, i.e. you allow for changes of the Bravais lattice.
Selective Dynamics, just freezes the position with respect to the Bravais lattice.
Guessing from your question, I assume you want to set ISIF=2 (default value).
Also, following tutorial might be interesting for you:
wiki/index.php/Surface_Science_-_Tutorial