excess electron

Message

phtobias · #1 Post by **phtobias** » Sat Jul 02, 2011 4:03 pm

Hi,

Can VASP do calculations on system containing one or more excess electrons, or ions? Something like that on Science, Vol. 309, p914, 2005.

Any help will be greatly appreciated.

Danny · #2 Post by **Danny** » Tue Jul 05, 2011 2:01 am

yes, you just need to set the number of electrons manually:
http://cms.mpi.univie.ac.at/vasp/vasp/NELECT.html

Danny

phtobias · #3 Post by **phtobias** » Tue Jul 05, 2011 7:32 am

Danny,

Thank you very much for the help.

Another question:
Does VASP has electron pseudo-potential, so that we can simulate the interaction of e- with the molecule (at solid surface)?

Phtobias

Danny · #4 Post by **Danny** » Tue Jul 12, 2011 12:30 pm

not to my knowledge: check the PP database you got with the source