problem to get PARCHG of each band

Message

yuxiao_zihan · #1 Post by **yuxiao_zihan** » Tue Jun 05, 2007 12:14 pm

I am doing band decomposed chargedensity and I want to get the charge denstiy of every band written to files PARCHG.nb.*. I used the preconverged WAVECAR file, after finishing the calculation, I also see this information in OUTCAR

NBMOD is set to 4
Selected bands: 53 54 55 56
Selected all k-points to calculate charge density.
k-point no. 1; bands inside the range 4
53 54 55 56
Finished calculating partial charge density.
VASP will stop now.

but I only get a PARCHG file not PARCHG.nb.* of each band.
this is my INCAR
Electronic minimization
PREC = ACCURATE
ISTART = 2
EDIFF = 1e-6
GGA = PE
LREAL = .TRUE.
ALGO = FAST
LPARD = .TRUE.
IBAND = 53 54 55 56
ISEPB = .TRUE.
Ionic relaxation
NSW = 0
IBRION = -1
EDIFFG = -0.05
POTIM = 0.5

DOS related values
ISMEAR = 0
SIGMA = 0.25

I'm puzzled, can you help me?
<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Wed Jun 06, 2007 7:40 am

you made a printing mistake in INCAR: the input parameter to separate each band is LSEPB, not ISEPB

yuxiao_zihan · #3 Post by **yuxiao_zihan** » Fri Jun 08, 2007 1:27 pm

Thank you very much:-)