Sir,
There are three types of energies in OUTCAR file, TOTEN, energy without entropy and energy(sigma->0), What these energies actually signifies, Which energy should be noted as ground state energy?
Energy in OUTCAR
Moderators: Global Moderator, Moderator
-
lalitha
- Newbie
- Posts: 8
- Joined: Tue Apr 16, 2013 12:50 pm
Energy in OUTCAR
Last edited by lalitha on Fri May 17, 2013 8:03 am, edited 1 time in total.
-
ccccc
- Jr. Member
- Posts: 69
- Joined: Wed Feb 24, 2010 1:56 pm
- License Nr.: 4-1116 5-3053
Energy in OUTCAR
As i know, at the end of the OSZICAR file you should see the line " F=... E0=... dE=...."
E0 is the total ground state energy of your system.
E0 is the total ground state energy of your system.
Last edited by ccccc on Fri May 17, 2013 10:39 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Energy in OUTCAR
Look also at older threds:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.1333
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.1333
Last edited by admin on Fri May 17, 2013 10:44 am, edited 1 time in total.