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NEB interpolation

Posted: Mon Jan 13, 2014 4:57 pm
by ccccc
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

NEB interpolation

Posted: Mon Jan 13, 2014 6:22 pm
by graeme
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.

NEB interpolation

Posted: Tue Jan 14, 2014 12:50 pm
by ccccc
Thanks graeme
I will send my question to the other forum with POSCARs..