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different potential files

Posted: Wed Oct 03, 2007 9:44 pm
by zlch5
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

different potential files

Posted: Thu Oct 04, 2007 7:24 am
by admin
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.

different potential files

Posted: Sun Oct 07, 2007 4:05 am
by zlch5
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

different potential files

Posted: Mon Oct 08, 2007 7:23 am
by admin
yes, sorry, it has to be changed in POTCAR, I misprinted it....