UT theoretical chemistry code forum

Greame,

I am working with 5.3.3 they just compiled with VTST and getting strangest effect where ions are not moved at all in selective dynamics. I triple checked my input and see no reasons for it. I attached the files, perhaps it's VTST compilation error so I can inform my admins

Jonas

An update: I switched to VASP optimizer via

#dynamic
IOPT = 0
#IBRION = 3
#POTIM = 0.1
NSW = 350

POTIM = 0.2
IBRION = 1

and ions started moving. Does that mean I did somethign wrong specifying VTST optimization or VTST compilation is wrong? could you advise?

Jonas

It looks like there is something wrong with the build. See my attached test using the same input files. Make sure all of the vtstcode files are linked into the vasp binary, by including those objects in the makefile.