Hi, I'm newbie on VASP and would like to know if there is an easy way to check if a given calculation has been correctly finished. I'm asking for a word or phrase to quickly identify a normal termination calculation.
Thanks in advance
Ednilsom Orestes
Easy technical question
Moderators: Global Moderator, Moderator
-
EOrestes
Easy technical question
Last edited by EOrestes on Fri Jan 11, 2013 9:03 pm, edited 1 time in total.
-
alex
- Hero Member
- Posts: 579
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Easy technical question
Hi, welcome to the non-Gaussian world! :-)
I'd suggest, which also holds for Gaussian, of course, to think about the achieved result.
Cheers,
alex
I'd suggest, which also holds for Gaussian, of course, to think about the achieved result.
Cheers,
alex
Last edited by alex on Mon Jan 14, 2013 9:58 am, edited 1 time in total.
-
MCV
- Newbie
- Posts: 4
- Joined: Thu Jan 10, 2013 5:36 pm
- License Nr.: 5-391
Easy technical question
Look for "reached required accuracy". That should tell you whether your calculation has converged. However, that won't tell if you have sensible results or not. Check out the vasp manual, "common source of errors".
Last edited by MCV on Mon Jan 14, 2013 10:58 am, edited 1 time in total.