different potential files

Message

zlch5 · #1 Post by **zlch5** » Wed Oct 03, 2007 9:44 pm

Hello,

I see several potential files of Hydrogen atom in potpaw_PBE folder. Does anyone know what the difference is between H, H1.25, H1.5, etc.?

Can I find the potential files of different element isotopes in VASP?

Thank you

#2 Post by **admin** » Thu Oct 04, 2007 7:24 am

1) the difference is the numberof valence electrons (charge)
2) no, but you can edit the POSCAR file and change POMASS to the respective isotope mass.

zlch5 · #3 Post by **zlch5** » Sun Oct 07, 2007 4:05 am

2) no, but you can edit the POSCAR file and change POMASS to the respective isotope mass.

Do you mean POTCAR file instead of POSCAR?
If it is POSCAR file that need to be modified, how to add POMASS in POSCAR?

Thank you

#4 Post by **admin** » Mon Oct 08, 2007 7:23 am

yes, sorry, it has to be changed in POTCAR, I misprinted it....