about PARCHG with ISPIN=2

[ccombell]

Hi,

When I calculate the PARCHG of my system with ISPIN=2, the PARCHG file contains two

parts. When I extract these parts and I represent them : one (the first) is only positive

and the other is positive and negative.
Can you tell me, what are this parts ?


For samples: part one is total density (UP+DOWN)
and part tow is dentity différence (UP-DOWN)

INCAR file:
PREC = normal
LREAL = A
IALGO = 48
ISPIN = 2
NELMIN = 3
EDIFF = 1E-06
NELM = 50
ENCUT = 500
ISIF = 3
ISYM = 0
LORBIT = 11

LPARD=.TRUE.
IBAND= 75 76 77
KPUSE= 1
LSEPK=.TRUE.
LSEPB=.TRUE.

LWAVE = .TRUE.
LCHARG = .TRUE.
ISTART=1
ICHARG=1

Ionic relaxation
EDIFFG = 1E-4
NSW = 0
IBRION = 2
POTIM = 0.25
LVTOT = F

MAGMOM = 5 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

LDAU=.TRUE.
LDAUTYPE = 1
LDAUL=2 2 -1 -1 -1 -1
LDAUU=5.0 5.0 0 0 0 0
LDAUJ=1.0 1.0 0 0 0 0

DOS related values
ISMEAR = 0 ; SIGMA = 0.025



thank you

[admin]

you are right, in PARCHG as well as in CHGCAR, the first block of data is the total charge density (up + down), the second part is the spin density (up - down)

[admin]

you are right, in PARCHG as well as in CHGCAR, the first block of data is the total charge density (up + down), the second part is the spin density (up - down)