Search found 3 matches
- Mon Jan 14, 2008 1:06 pm
- Forum: VTSTTools
- Topic: about neb sccripts
- Replies: 7
- Views: 87065
Re: about neb sccripts
I am using nebbarrierdist.pl script and disttances are calculated correctly.
- Wed Nov 28, 2007 3:17 pm
- Forum: VTSTTools
- Topic: Optimizers in VTST
- Replies: 2
- Views: 43916
- Thu Nov 22, 2007 11:24 am
- Forum: VTSTTools
- Topic: Optimizers in VTST
- Replies: 2
- Views: 43916
Optimizers in VTST
Hi all,
I'm starting using VSTS code but I have problem with optimizers implemented in the code. NEB works properly with VASP build in optimizers but VSTS optimisers don’t work (I used IBRION=3 POTIM=0.0 and appropriate IOPT flag in INCAR to switch on VSTS opt.).
Objects in Makefile are added ...
I'm starting using VSTS code but I have problem with optimizers implemented in the code. NEB works properly with VASP build in optimizers but VSTS optimisers don’t work (I used IBRION=3 POTIM=0.0 and appropriate IOPT flag in INCAR to switch on VSTS opt.).
Objects in Makefile are added ...