question about free energy

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Piney

question about free energy

#1 Post by Piney » Mon May 28, 2007 1:12 pm

Dear,
when I do relaxing calculation , free energy TOTEN isn't equational to energy(sigma->0) , is it right ?

My INCAR is set as follows:
ISTART = 0
ICHARG = 2
EDIFF =1.E-7
NELMIN = 4
PREC = Accurate
ENCUT = 800
LREAL = Auto

Ionic Relaxation
NSW = 100 number of steps for IOM
IBRION = 2
ISIF = 3
EDIFFG =-1.E-3
POTIM =0.45
ADDGRID = .TRUE.

DOS related values:
ISMEAR = 0 ; SIGMA = 0.01

SGI Origin optimized values:
LPLANE = .TRUE.
NPAR = 32
LSCALU = .FALSE.
NSIM =4

the results in OUTCAR:
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -67.110281 eV

energy without entropy= -67.108489 energy(sigma->0) = -67.109385

The results is reliable,isn't it?

thanks!
Last edited by Piney on Mon May 28, 2007 1:12 pm, edited 1 time in total.

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question about free energy

#2 Post by admin » Tue May 29, 2007 9:40 am

yes, you are right, the results look ok.
Last edited by admin on Tue May 29, 2007 9:40 am, edited 1 time in total.

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