UT theoretical chemistry code forum

Hi!
Are there benchmark calculations anywhere for NEB, like there's one for the dimer method (http://theory.cm.utexas.edu/vtsttools/d ... ete.tar.gz)

Thank you-
Vladimir

Hello!
My dimer run is proceeding smoothly with torque below 2.0, rotation angles less than 0.5 degrees, and the imaginary frequency stable. Is it ok to reduce DRotMax to 2 or 3 in this case to speed up the calculation?

Thank you in advance-
Vladimir

Hello! In the messages that deal with the optimizer efficiency the bottom line seems to be to select Quick-Min when the forces are high or very small; and CG or LBFGS when the forces are moderate. Could someone elaborate what sort of forces are considered high or low in this context? Any examples of...

Hi! My Dimer run has been progressing nicely, and then it diverged because of SCF convergence problems. The NEWMODECAR still gives a reasonable reaction mode, but the geometry is significantly out of wack. If I wanted to get cartesian coordinates from OUTCAR corresponding to CENTCAR for, say step 17...

Hi !
I read that in a parallel execution the problem might be that VASP deletes STOPCAR before it is applied to every image. The solution was to make STOPCAR read-only. Once VASP stopped, you have to delete STOPCAR by hand. Never tried it myself, just passing it on. Hope this helps.

Vlad