Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum
previously!
Moderators: Moderator, Global Moderator
by agtonner » Fri Dec 22, 2017 1:22 pm
I have seen some references to the DFT+vdWsurf being implemented in VASP e.g. doi:10.1021/jp309943k.
I could not find any referece in the manual though, so is it implemented in the official version?
I would be thankful for any clarification.
Best regards.
JNL
-
agtonner
- Newbie

-
- Posts: 2
- Joined: Wed Aug 25, 2010 12:39 pm
- Location: Marburg, Germany
by agtonner » Fri Jan 05, 2018 6:02 pm
By looking in the source code I found the option LTSSURF=True to be used with IVDW=2.
We want to publish results generated with this functional. Can someone verify that this is the right way to use it in VASP?
Thank you
JNL
-
agtonner
- Newbie

-
- Posts: 2
- Joined: Wed Aug 25, 2010 12:39 pm
- Location: Marburg, Germany
by admin » Fri Jan 12, 2018 1:08 pm
Yes, by switching on LTSSURF=.TRUE. and IVDW=2/20 surface parameters are used for transition metals
(according to Ruiz et al., PRB 93(2016)035118).
Parameters of other elements remain the same as in standard TS method.
-
admin
- Administrator

-
- Posts: 2915
- Joined: Tue Aug 03, 2004 8:18 am
Return to Bugreports
Who is online
Users browsing this forum: No registered users and 2 guests