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?
Short questions regarding dimer method (it stops at one ionic run)
Moderator: moderators
Re: Short questions regarding dimer method (it stops at one ionic run)
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.
Check to see if it converged on the first iteration, i.e, if the initial force is lower than your ediffg criterion.
Re: Short questions regarding dimer method (it stops at one ionic run)
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
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
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- Dimer.tar.gz
- (921.09 KiB) Downloaded 843 times
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- NEB.tar.gz
- (17.81 MiB) Downloaded 822 times