NEB interpolation
Posted: 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
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