Search found 10 matches

by sungeng
Tue Mar 18, 2014 8:54 am
Forum: eOn
Topic: Error in compile VASP with VASP_MPMD
Replies: 0
Views: 18568

Error in compile VASP with VASP_MPMD

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...
by sungeng
Fri Nov 02, 2012 1:12 am
Forum: VTSTTools
Topic: NEB convergence Problem
Replies: 2
Views: 9362

Re: NEB convergence Problem

[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...
by sungeng
Sat Oct 27, 2012 12:21 pm
Forum: VTSTTools
Topic: NEB convergence Problem
Replies: 2
Views: 9362

NEB convergence Problem

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...
by sungeng
Tue Sep 11, 2012 12:19 am
Forum: VTSTTools
Topic: about the vef.pl generates the file fe.dat which is empty
Replies: 2
Views: 6237

Re: about the vef.pl generates the file fe.dat which is empt

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.
by sungeng
Mon Sep 10, 2012 8:20 am
Forum: VTSTTools
Topic: about the vef.pl generates the file fe.dat which is empty
Replies: 2
Views: 6237

about the vef.pl generates the file fe.dat which is empty

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
by sungeng
Mon Sep 03, 2012 2:47 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 19277

Re: Empty MODECAR

[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 ...
by sungeng
Mon Sep 03, 2012 12:49 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 19277

Re: Empty MODECAR

This is my neb file which is a calculation for CO dissociation on Rh(111) surface.
Thank you
by sungeng
Sun Sep 02, 2012 12:24 pm
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 19277

Re: Empty MODECAR

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
by sungeng
Sun Sep 02, 2012 3:37 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 19277

Re: Empty MODECAR

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....
by sungeng
Sat Sep 01, 2012 1:11 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 19277

Empty MODECAR

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?