UT theoretical chemistry code forum

Dear guys,

I tried to generate the MODECAR from an NEB run. The directory under which I issued the neb2dim.pl command looks like the following:
00 01 02 03 04 05 06 07 08 09 INCAR KPOINTS poscar1 poscar2 POTCAR

Question 1: Which command is better between neb2dim.pl and neb2dim.pl xx?

Question 2: When I issued the command neb2dim.pl, I got a message: NO EXTS.DAT IN THIS DIRECTORY. What should I do?

Question 3: If I use the command neb2dim.pl xx, which image should I use? The 05 image is the one closest to the saddle point, should I use neb2dim.pl 05?

Thank a lot.

The neb2dim.pl should be run without an argument, but it does require some information about the neb calculation -- the location of the saddle point. First run 'nebresults.pl' and this information will be created and stored in the exts.dat file. Then the neb2dim.pl script will run. A message about this has now been added to the neb2dim.pl script.

Thanks a lot, Prof. Graeme.