Optimizers in VTST

piospi · Post by **piospi** » Thu Nov 22, 2007 11:24 am

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 accordingly to instructions.
It is my vef.pl output for IOPT=7

0 0.31650100 -323.621669 0
1 0.31644000 -323.621667 2e-06
2 0.31643400 -323.621667 2e-06
3 0.31643400 -323.621667 2e-06
4 0.31643400 -323.621667 2e-06
5 0.31643400 -323.621667 2e-06
6 0.31643400 -323.621667 2e-06
7 0.31643400 -323.621667 2e-06
8 0.31643400 -323.621667 2e-06

Any one knows what’s going on?

andri · Post by **andri** » Sun Nov 25, 2007 1:24 pm

What does nebef.pl give you ?

piospi · Post by **piospi** » Wed Nov 28, 2007 3:17 pm

It was a compilation bug. Now is working...