Hallo, sir!
I'd like to do a NEB computation!I install the NEB and Dimer code with the website http: //theory.cm.utexas.edu/vtsttools/downloads/.
And I use the example of "http://theory.cm.utexas.edu/vtsttools/dimer/" for a test!
Yes,I'ts running!But there are no DIMCAR in output data!
The question is why it is?It's needed a parallel pc?I use a single pc!
Thanks a lot!
langes
<span class='smallblacktext'>[ Edited ]</span>
Ask for a NEB question!
Moderators: Global Moderator, Moderator
-
langes
Ask for a NEB question!
Last edited by langes on Tue Apr 03, 2007 8:42 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Ask for a NEB question!
for features specific to the utexas version of the NEB method, please
contact this group.
for NEB runs with VASP you need parallel PCs. please have a look in the online handbook, chapter elastic band method
contact this group.
for NEB runs with VASP you need parallel PCs. please have a look in the online handbook, chapter elastic band method
Last edited by admin on Tue Apr 03, 2007 12:23 pm, edited 1 time in total.
-
Brane
- Newbie
- Posts: 14
- Joined: Sat Feb 05, 2005 3:53 am
- License Nr.: 866
- Location: U.S.
Ask for a NEB question!
A forum regarding NEB may be useful:
http://theory.cm.utexas.edu/forum/viewforum.php?f=2
http://theory.cm.utexas.edu/forum/viewforum.php?f=2
Last edited by Brane on Sat Apr 14, 2007 2:09 pm, edited 1 time in total.