UT theoretical chemistry code forum

Dear developers,

I came across a potential issue (not quite the status of a bug) in the NEB routines (v2.04b). Specifically, the default setting appears to set the climbing image on -- line 560 in neb.f sets lclimb=.TRUE. before reading the INCAR. This is somewhat inconsistent with the online documentation, which suggests that LCLIMB must be set to TRUE to *enable* a climbing image calculation. It might be safer to let the default option be FALSE so that users don't accidentally start off a CINEB calculation from the very beginning -- not explicitly inserting LCLIMB=.FALSE. in our INCARs caused some inadvertent headaches for a while.

thanks,
-Ashwin.

Ah, good point. I do seem to remember switching this default setting. We'll either update our documentation, or switch the default setting in the code. Perhaps the first option, since there are rarely cases where it does not make sense to run an NEB with the climbing image.