Dear everyone,

I have problem in atomic calculation.

For Ni atom, I calculated with following input files

and it was successful for 10 A cubic unit cell.

However for the case of 15, 20 and 25 A,

I obtained possitive values in free energy.

Furthermore at non-self-consistent calculation,

the order of degeneracy is different between the cases of

20 and 25 A and the cases of 10 and 15 A.

If you know the reason or solution,

please answer.

Sincerely

itomasa

=INCAR for - non-self-consistent calculation====

#Ionic part

IBRION = 2 !CG

POTIM = 0.5 !delta in CG

NSW = 0 !Ionic step

EDIFFG = -0.004 !If all forces are smaller than |EDIFFG|,

!Ionic step will be finished.

#Electronic part

ISYM = 0

#LCHARG = .FALSE.

LWAVE = .TRUE.

PREC = Med

#ISTART = 0 !for new calculation

ISTART = 1 !for continued calculation

#IALGO = 8 !CG for small system calculation

IALGO = 48 !RMMDIIS for large system caluculation

#LREAL = .TRUE. !For rough caluculation

LREAL = .FALSE. !For final caluculation

#ISPIN = 1 !spin unpolarized calculation

ISPIN = 2 !spin polarized calculation

#NUPDOWN = 2

#EMIN = -13.0

#EMAX = 0.0

#NEDOS = 1300 !width of grids in energy is 0.01 eV

#RWIGS = 1.286

#SIGMA = 0.02 !For final calculation

SIGMA = 0.1

#ISMEAR = 0

ISMEAR = -2

#LDIAG = .FALSE.

ICHARG = 12

EDIFF = 0.0001

GGA = 91

#VOSKOWN = 1

NPAR=1

MAGMOM=2

#AMIX = 0.2

#BMIX =0.0001

#FERWE = 5*1 1*1 4*0

#FERDO = 5*0.8 1*0 4*0

===========================

===INCAR for self consistent calculation===========

#Ionic part

IBRION = 2 !CG

POTIM = 0.5 !delta in CG

NSW = 0 !Ionic step

EDIFFG = -0.004 !If all forces are smaller than |EDIFFG|,

!Ionic step will be finished.

#Electronic part

ISYM = 0

#LCHARG = .FALSE.

LWAVE = .TRUE.

PREC = Med

#ISTART = 0 !for new calculation

ISTART = 1 !for continued calculation

#IALGO = 8 !CG for small system calculation

IALGO = 48 !RMMDIIS for large system caluculation

#LREAL = .TRUE. !For rough caluculation

LREAL = .FALSE. !For final caluculation

#ISPIN = 1 !spin unpolarized calculation

ISPIN = 2 !spin polarized calculation

#NUPDOWN = 2

#EMIN = -13.0

#EMAX = 0.0

#NEDOS = 1300 !width of grids in energy is 0.01 eV

#RWIGS = 1.286

#SIGMA = 0.02 !For final calculation

SIGMA = 0.1

#ISMEAR = 0

ISMEAR = -2

#LDIAG = .FALSE.

#ICHARG = 12

EDIFF = 0.0001

GGA = 91

#VOSKOWN = 1

NPAR=1

MAGMOM=2

AMIX = 0.2

BMIX =0.0001

FERWE = 5*1 1*1 4*0

FERDO = 5*0.8 1*0 4*0

=============================

====POSCAR===================

POSCAR

20.0000000000000000

1.0000000000000000 0.0000000000000000 0.0000000000000000

0.0000000000000000 1.0000000000000000 0.0000000000000000

0.0000000000000000 0.0000000000000000 1.0000000000000000

1

Direct

0.5000000000000000 0.5000000000000000 0.5000000000000000

===================================

==KPOINTS===========================

atom

0

Monkhorst-Pack

1 1 1

0.0 0.0 0.0

===================================

POTCAR-Ni-GGA-USPP