Hello,
while trying to relax a CePt3Si structure (so far nonmagnetic, nonrelativistic) I can get
almost zero forces, but fairly large 'total drift' wrt. the forces.
I read in the VASP manual that the drift should always be watched to become smaller
than the forces. Since I don't know the very meaning of 'total drift' (and it is afaik
not really explained in the manual) I want to ask what is going on.
For instance:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.99171 1.99171 3.99280 -0.000000 0.000000 -0.000028
0.00000 0.00000 3.22907 0.000000 0.000000 0.000000
1.99171 0.00000 1.32553 -0.000000 0.000000 0.000006
0.00000 1.99171 1.32553 -0.000000 -0.000000 0.000006
0.00000 0.00000 0.03755 -0.000000 -0.000000 0.000015
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000685
The question is twofold:
1) What does the 'large' drift mean?
2) Should I try to change anything to decrease it? What should I then look for?
(Many of my parameters seem to be rather stringent as of now already.)
Thanks!
Rudolf Sykora
large total drift
Moderators: Global Moderator, Moderator
-
rudolf.sykora
- Newbie
- Posts: 1
- Joined: Tue Sep 30, 2014 4:22 pm
- License Nr.: 5-1866
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: large total drift
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