UT theoretical chemistry code forum

Hi I am trying to use the AKMC code in eon, I read the instructions online and I want to using a mpi potential with vasp. So I compile the vasp with -DVASP_MPMD , but I got an error : chain.f90(597): error #6460: This is not a field name that is defined in the encompassing structure. [MPMD_CLIENT_RA...

[quote="graeme"]It looks ok to me in general. The problem is likely just that you are using an aggressive optimizer (IBRION=1) with a large time step (0.3) so that it can be unstable. Switch to something like IBRION=3 and POTIM=0.1 to make sure that it converges. If it does, and you want b...

hello I am studying the CINEB method to find the reaction barriers. I meet a convergence problem. I use 8 images to find a reaction barrier of CO and CH to COCH, on Rh111 surface. The ends images are well converged below 0.01eV/A. But the NEB reaction which can't converge. In the Images 03~05, force...

I have figured it out, I have two executable files vasp and vasp-vtst, and when i run a structure optimization, i use the vasp ,so the script does not work, when i use it in the neb run, it is right.

I have a question about the script vef.pl script, when i use it in the file folder a vasp program running(for a structure optimization).
then a fe.dat file is generated. But the fe.dat is empty. So， what‘s the problem?
Thank you for any information

[quote="graeme"]Something strange is going on. When I run neb2dim.pl in your calculation, it is running fine and I get a MODECAR. Did you download all of the vtstscripts into a directory from which neb2dim.pl is run? If yes, do you get any error messages when you run the script?[/quote] I ...

This is my neb file which is a calculation for CO dissociation on Rh(111) surface.
Thank you

some new information, I have tried the modemake.pl script, it can generate the MODECAR right, so it should be the fault of neb2dim.pl scripts, so how could i modify the scripts.
thank you for help in advance

lgxyz wrote:
> Maybe the six line of POSCARs should not contain element name.

I have tried removed the sixth line of element name of POSCARs, but the MODECAR still is empty....

when I finished a CNEB calculation successfully, then I used the nebresult.pl scripts, there was no problem. But the next step, when I use the neb2dim.pl to generate the files for a new dimer calculation, the MODECAR is empty, why?