problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Vasp transition state theory tools

Moderator: moderators

Post Reply
s.zarrini
Posts: 9
Joined: Tue Aug 19, 2014 5:24 pm

problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Post by s.zarrini »

+++++++++++++++++++++++++++++++++++++++++++++++++++
Dear VTSTTOOLS developer,

I got nicely converged CI-NEB calculation for dissociation of OH on Ni(111) surface, most of the vtsttools scripts like "nebef.pl" and "nebconverge.pl" work well with my calculation, however, two script including nebbarrier.pl and nebspline.pl do not fully work, nebbarrier.pl complain that "No OUTCAR in 00 and 08" (I have 7 images between) but we should have just POSCAR in the endpoints as usual, although after removing two endpoints directory (00 and 08), the nebbarrier.pl and nebspline.pl also work well providing all promised out files like mep.eps, mep.dat ..., but the problem is that no end points is included in the results, I am sure the VTSSTOOLS is linked properly to my VASP which I thought as a potential problem in the beginning, any useful comment that help me to include somehow the two endpoints as well would be appreciated.

In addition, I was wondering why the "doslplot.pl" script does not provide any *.eps file although I provided all required input DOSXX file by "split_dos" at fist, also the right usage of it is followed and the updated version of your nice VTSSTOOLS scripts are used as well.

Sincerely yours,
Salman Zarrini
+++++++++++++++++++++++++++++++++++++++++++++++++++
graeme
Site Admin
Posts: 1948
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Post by graeme »

If you put the single-image endpoint calculations for your initial and final states in the 00 and 08 directories, respectively, the script will be able to get the energy and forces for the endpoints.

You might have to post the directory in which you are running the doslplot.pl so we can see what's going wrong. It should make an eps file, or at least give some message if there is a problem.
s.zarrini
Posts: 9
Joined: Tue Aug 19, 2014 5:24 pm

Re: problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Post by s.zarrini »

++++++++++++++++++++++++++++++++++++++++
Thank you for your prompt reply.
Please find attached the dos directory of my calculation.

Concerning to the end points images problem and nebbarrier.pl, I just copy the OUTCAR of two end points (00 and 08) separately calculation which I had before with exactly the same condition(the same cut off, optimizer, ismear ... ) as the CI-NEB and it works, I think this is what you kindly suggested.
Cheers,
Salman
++++++++++++++++++++++++++++++++++++++++
Attachments
dos-sz.tar.gz
DOSxx directory
(43.61 MiB) Downloaded 600 times
s.zarrini
Posts: 9
Joined: Tue Aug 19, 2014 5:24 pm

Re: problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Post by s.zarrini »

No suggestion concerning to the "doslplot.pl" and enclosed series of DOSxx?
xph
Posts: 39
Joined: Tue Mar 13, 2012 9:33 pm

Re: problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Post by xph »

Currently, doslplot.pl only supports LORBIT=10.
To analyze LORBIT=11 results, the variable $col (column number to be printed) has to be adjusted in the script.
Post Reply