Short questions regarding dimer method (it stops at one ionic run)

Vasp transition state theory tools

Moderator: moderators

Post Reply
tp.joe
Posts: 14
Joined: Fri Oct 07, 2016 7:10 am

Short questions regarding dimer method (it stops at one ionic run)

Post by tp.joe »

Hello,

I generated a modecar file using modemake.pl on initial structure and the likely transition state from CNEB. However, when I started it only run once and finished, the energy given is apparently the initial structure energy (POSCAR). In DIMCAR, this is what written

Step Force Torque Energy Curvature Angle
1 0.06844 --- -275.47229 --- ---

Not sure why there is no Torque, Curvature, and Angle. Am I doing something wrong here?
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Short questions regarding dimer method (it stops at one ionic run)

Post by graeme »

If you post a tar.gz file of the calculation, I'll take a look.

Check to see if it converged on the first iteration, i.e, if the initial force is lower than your ediffg criterion.
tp.joe
Posts: 14
Joined: Fri Oct 07, 2016 7:10 am

Re: Short questions regarding dimer method (it stops at one ionic run)

Post by tp.joe »

Hello sir,

I attached the file (Dimer.tar.gz) that shows DIMCAR only 1 step. The POSCAR is the initial structure file, and the MODECAR file is generated from modemake.pl of the presumably transition structure from NEB and the initial state.



I think this could have been much easier if I use neb2dim.pl, but I am not able to get it to run from the NEB file. I always get the message

" FORMING DIMER BETWEEN IMAGES 3 and 4

ZERO DISTANCE BETWEEN IMAGES AND"

and no new folders are created. I also attached the NEB.tar.gz for the NEB run that I intended to use neb2dim.pl on just in case you're interested. I do realize that I suppose to run "vfin.pl" prior to neb2dim.pl. But when I ran vfin.pl it creates an empty file instead.


Thank you very much Prof. Graeme,
Joe
Attachments
Dimer.tar.gz
(921.09 KiB) Downloaded 521 times
NEB.tar.gz
(17.81 MiB) Downloaded 518 times
Post Reply