Atomization energy problem
Posted: Thu Jul 21, 2011 6:57 pm
Hi,
i'm creating this as a cross reference - maybe some of the vasp developers could
have a look at this?
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.9673
The total energy should depend only on occupied bands, and I see
the total energy of atoms varying with the number of bands.
I'm looking for vasp INCAR settings that produce stable SCF for atoms.
i'm creating this as a cross reference - maybe some of the vasp developers could
have a look at this?
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.9673
The total energy should depend only on occupied bands, and I see
the total energy of atoms varying with the number of bands.
I'm looking for vasp INCAR settings that produce stable SCF for atoms.