question about free energy
Posted: 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!
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!