UT theoretical chemistry code forum

I agree with Graeme that his group is not violating the licence agreement by offering an addition to the vasp source.

brockp, I assume you are trying to make sure you do not violate the agreement by using the vtstcode. While I don't know of any official endorsement by the vasp group, they do ...

Professor Henkelman,

Thank you for looking at this. I have posted .tar.gz files of two runs. The file run4.tgz is the last run with the gamma point only version which converged. The file run5.tgz is the run started from the results of run4 and seemed to give strange behavior after ~320 steps ...

I have restarted this calculation using the Quick-Min optimizer and it seems to be getting worse. The forces and energy for all images are increasing (see example below). Does anyone have a suggestion on what may help?

UPDATE: The calculation has finished (it was set to run max 500 steps). I have put the final vaspout plot for one of the steps and the mep plot below. I am not sure if this just needs to be run more or if something should be changed? I noticed that the first and last images are lower in energy than ...

Professor Henkelman,

Thanks for all of the advice and help. Could you tell me what software you use to visualize the movie outputs? I currently use XCrySDen to make images of each step and then combine them in GIMP to make an animated gif. It works, but I doubt it is the most efficient method ...

Professor Henkelman,

That seems to have worked. Thank you.

Mike Garvey

Professor Henkelman,

I have made tar.gz files of the two calculations (LBFGS and QM), but I am unable to upload them. They are ~100MB and ~33MB. Is that too large to post as an attachment?

Mike Garvey

Professor Henkelman,

I started the calculation from the beginning using IOPT=3 as I said in my previous post. It has run almost 100 ionic steps and seems to be having trouble. The max force for all images started increasing from the beginning and stabilized at ~10 eV/Ang. The energy started ...

Professor Henkelman,

Thanks for your advice. I was going to let it keep running with the LBFGS optimizer since the forces and energies had started coming back down. However, I accidentally ran the nebresults.pl script in the directory where the job was running and crashed it (rookie mistake!). I ...

I am trying to use cNEB to find the MEP for a molecule bridging two adatoms to go from the flat, bridging geometry to an upright geometry. I have converged both the initial and final state geometries to the convergence level that I am using for the cNEB. The difference in energy between the two ...

Thanks, that seems to have done it. I only had one more small issue after that. I had to remove the white space in front of all of the #if and #endif lines in chain.F Now both versions can run the dimrun example and give the same results which seem to be close to the results from the website.

graeme wrote:
> If you have time to run a check, I would be interested to know if it is fixed when
> you remove the white space before the
>
> #if defined(MPI_CHAIN)
> ...
> #endif
>
> in dimer.F so that it reads:
>
> #if defined(MPI_CHAIN)
> ...
> #endif

This worked for 2.03b. I was able to ...

Professor Henkelman,

Thanks for the swift response. The IMAGES tag is not set in the INCAR file. Sorry, I should have stated that right away. I have included the contents of the INCAR file below, it should be the same as it is in the example.

INCAR ...

I have two versions of VASP 4.6.36 compiled on different clusters with different versions of VTST (2.03b and 2.04b). Both give me the same error when I try to run the example contained in dimrun.tar.gz downloaded from the UT site. The stdout is given below:

VTST 2.04b ...