UT theoretical chemistry code forum

I'm not really sure what the situation is. But I recall some years ago I was trying to minimize the structure of CO on a Pt surface. If I started with the CO bond length larger than the experimental value, VASP wouldn't not converge and eventually the molecule would disassociate. But if I started wi...

It should be in the vtstscripts tarball. Download the latest one from the website ... http://theory.cm.utexas.edu/vtsttools/downloads/

If you are running VASP, the CHGCAR file is in two part after using ISPIN = 2. The top half is the total sping, and the lower half is the magnetization. You can use the "split_chg.sh" script to split the CHGCAR file. The top half is in cf1 and the bottom in cf2. Both are of regular CHGCAR ...

This sounds more like a problem with your setup than the code. Have you tried to delete all (after making a backup copy of the entire directory first of course) .o , .mod and .F90 files and compile from scratch? I am pretty sure that you will have this problem with most of the .F files. It looks lik...

I ran nebmake.pl with the file fragments you posted, and it ran without any difficulties. Are you using the latest version of the scripts (not that this particular one has changed much for the last three years or so)? This script relies heavily on our vasp.pm module. So make sure you are using the m...

Can you post the filer header, and perhaps a couple of the first coordinate lines?

This sounds very similar to what was discussed in a previous thread ... viewtopic.php?t=368

Is it possible that you're running into problems with using so many k-points (13x13x13) but so
few nodes (NPAR = 4 & NSIM = 4)? What happens if you reduce the number of k-points, say 5x5x5?

Are you using the lastest (v0.25a 06/12/08) version of the code?

I suspect we are actually getting a null 0/0 situation. I recall a while back we were getting NaN in the velocity field of the CONTCAR, but I haven't looked at it recently. It's then up to the compiler how floating point exceptions are handled. Judging from your error-output you're not using ifort. ...

I think the content of the output files is listed on the website ... http://theory.cm.utexas.edu/vtsttools/scripts/#DYM . The unit for the eigenvalues in freq.dat is cm^{-1}. The freq.mat is the mass-scaled Hessian matrix (using eV and A as units), the modes.dat contains its eigenvectors and eigs.da...

Did you set IBRION = 3 ? The calculations will not run correctly without that.

I seem to have sent in the script with the wrong lines commented out.
It still works correctly, but is unnecessarily slow. Wenjie, could you
please comment out lines 34 and 37 and uncomment the ones below. Thanks!

If you are using the elastic band method as implement by the VASP developers, you have answered your own question. This forum only provides assistance with issues related to code from http://theory.cm.utexas.edu/vtsttools . For other VASP related questions, turn to the official VASP discussion forum...

What does nebef.pl give you ?