TOTAL ENERGY IN VASP PRGRAM

Message

itomasa · #1 Post by **itomasa** » Fri Jun 02, 2006 12:32 pm

Dear all,

I want information of total energy of the system considered in VASP.
From the information of 'EALLAT' corresponds to
'total energy of all atoms'.
So I guess the total energy of the system in VASP is evaluated as
'energy(sigma->0)' - 'EATOM'
in OUTCAR file.

Do you agree ?

Sincerely
itomasa

#2 Post by **admin** » Tue Jun 13, 2006 7:51 am

the total energy of the system (internal energy U) is energy(sigma->0)

itomasa · #3 Post by **itomasa** » Wed Jun 14, 2006 7:06 am

Thank you for reply.

But, I was understanding about the energy differently
because in VASP the GUIDE

http://cms.mpi.univie.ac.at/vasp/vasp/node55.html

----------------------------------------------------------------------
The first values is the total free energy F (at this point the energy of the reference atom has been subtracted), E0 is the energy for sigma->0
----------------------------------------------------------------------

I forgot the place written about reference atom.
As I remember, energy of reference atom is for spin neutral.
Therefore I thought the energy written in OUTCAR file is
"spin uncorrected binding energy".
Energy calculated sigma->0 is basically same I think.

Isn't it right ?

Sincerely
itomasa