NEB interpolation

Message

ccccc · #1 Post by **ccccc** » Mon Jan 13, 2014 4:57 pm

Dear all
For a NEB calculation, i used the script nebmake.pl but i think it didnt give me the right interpolated geometries. Because these geometries are quite far away from the POSCAR1 and POSCAR2.

What else can i use to interpolate the first and final geometries of a reaction?

Thanks in advance

graeme · #2 Post by **graeme** » Mon Jan 13, 2014 6:22 pm

This would be a better question for this forum:
http://theory.cm.utexas.edu/forum/
If you post your POSCAR files and interpolation there, we'll check the script.

Also, as a quick check, make sure that your atoms are listed in the same order in the two files.

ccccc · #3 Post by **ccccc** » Tue Jan 14, 2014 12:50 pm

Thanks graeme
I will send my question to the other forum with POSCARs..