UT theoretical chemistry code forum

hi everyone,
i would like to know how to check if my version of VASP has included the code from Henkelman group, and from which directory i can check it.

thanks,
Boy

In the latest versions of our code, there will be a print statement in the OUTCAR that looks like

VTST: version x.xx

In the current and earlier versions, you can tell if the magnitude of the forces are printed in the OUTCAR

FORCES: max atom, RMS

Also, if you have access to the code directory, you can see if any of the additional modules are present, including, neb.F, dimer.F, dynmat.F, and in the most recent code, opt.F, cg.F, and lbfgs.F

Hmm..
Well..then my version has not modified yet..
Yes I can access the code directory..shall i just download from the web and copy them to the code directory?

An additional question :
What value would you suggest for ionic step (NSW) for NEB calculation?

Thanks,
Boy

Instructions for downloading and building the code within vasp is at
http://theory.cm.utexas.edu/vtsttools/downloads/

The number of ionic steps (NSW) is a good way to limit the length that a job can run, but the value is not particularly important if you keep an eye on your job. If it's set too small, the job will stop before convergence and it will have to be restarted. If set too large, it can run too long before a problem is caught. Either way, it's not a big problem.

It can be useful to set a small NSW (10-20) at the start of an NEB calculation, if the initial forces are very high. You can use a conservative optimizer (e.g. potim=0.01 and ibrion=3) for this stage. Then do a normal run with NSW around 500 using an aggressive optimizer to converge the NEB.