ISOTOPE CALCULATION
Posted: Mon May 24, 2010 7:33 am
I want to calculate total energies of the isotopes of a particular element like C-13 & C-14 of C .So How to do isotope calculation in VASP?
Correct me if I'm wrong, but the change in the number of neutrons will not effect the electronic levels, just the nucleus structure. So effectively the only thing that will differ in the DFT calculation is the mass. While the mass difference will change the dynamics of the ions in molecules and bulk systems, it will not do anything for an isolated atom.
There is no specific potentials available for other isotopes, but I guess would be possible to change POMASS in the POTCAR file to the isotope you are interested in. However, it will only change the dynamics of the ions (i.e the vibration frequencies) and not the electronic structure.
Best regards,
/Dan
<span class='smallblacktext'>[ Edited Mon May 24 2010, 04:49PM ]</span>