UT theoretical chemistry code forum

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

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

So specifically, I relax convergence criteria, locate TS, then I take what for the restart? the resulting 01 through 08 CONCTAR files and restart with them? thanks
Jonas

Dear Graeme,

I am trying a rather standard TS search of CH4 on Ni(111), I know you've tried it and published. I must admit that I am not in a good grasp of how to tweak parameters (or input coordinates, for that matter) to obtain the converged TS search, such as this one, most of the times it's hit ...

figured might be better if I added the makefile as well

there we go, see attached. strangest thing, I am sure it's a problem with compile but not sure what went wrong, not enough experience, I could post makefile if you need it

strange thing, I can;t upload, when I click Add the file it uploads something but then it refreshes the page and there is no file added

Merry Christmas, Graeme et al.

I have recently compiled VASP 4.6 +VTST and have tremendous problems gettign VTST to work. When I turn VTST optimizer on, calculation aborts with bunch of core dump files and no particular error. I I try the same settings on VASP optimizer, it has no problems. Any ...

much appreciated. my attempts with INVCURV=0.001 ran out of cycles

again, no problems with VASP optimizer

Graeme, no, there is something else happening, it aborts, not finishes, I decreased the convergence criteria to a very small value (0.005) it still aborts after this first SCF converged at FORCES: max atom, RMS 0.046597 0.016415

running on 12 nodes
distr: one band on 1 nodes, 12 groups
vasp.4.6 ...

sorry for so many messages, I just compiled so it's a learning curve for me. I compiled 4.6 with VTST tools and during the geometry optimization I am getting an unspecified error after the first SCF step. If I do it outside VTST with
IOPT = 0 ! use VTST optimizer
IBRION = 1
POTIM = 0.5
I am getting ...

I will try your suggestion. I also attached the images. Besides the fluctuation, a conceptual question, albeit not very relevant to the software is: how do I create this planar CH3 TS. As it is now, it's simply CH3 shift/transfer, it should be planar CH3 as in SN2 type mechanism

Jonas

4.6. I searched for the solution and deleted the lines suggested, seemed to have compiled so far, thanks

Jonas

of course, I am searching other reported problems like this but with my luck I might miss something obvious