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Energy in OUTCAR

Posted: Fri May 17, 2013 8:03 am
by lalitha
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

Posted: Fri May 17, 2013 10:39 am
by ccccc
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.

Energy in OUTCAR

Posted: Fri May 17, 2013 10:44 am
by admin