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.
Atomization energy problem
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jber
Atomization energy problem
Last edited by jber on Thu Jul 21, 2011 6:57 pm, edited 1 time in total.
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glaiden
Atomization energy problem
Many are also doing the same procedure in order to save energy consumption.
Last edited by glaiden on Thu Oct 04, 2012 6:55 am, edited 1 time in total.