Band structure calculating error

Message

anin · #1 Post by **anin** » Tue Oct 17, 2006 12:29 pm

Dear sir,
I want to calculate the bandstructure of Si. First I used such INCAR file:
SYSTEM = Si
ISTART = 0
ICHARG = 2
EDIFF = 0.1E-03
NSW = 0
IBRION = 2
ISIF = 2
after the scf, I changed the ICHARG to 11, and the KPOINTS file,then run vasp, but error occurred:
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
WARNING: chargedensity file is incomplete
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
It seemed CHGCAR file lead the error , but I don't know how to deal with this problem. Any suggestions are appreciated.

below is the CHGCAR file:
Si
5.389360000000000
0.500000 0.500000 0.000000
0.000000 0.500000 0.500000
0.500000 0.000000 0.500000
2
Direct
0.000000 0.000000 0.000000
0.250000 0.250000 0.250000

augmentation occupancies 1 0

augmentation occupancies 2 0

user · #2 Post by **user** » Tue Oct 17, 2006 4:23 pm

Redo the self-consistent run and get a new CHGCAR file. Also, you should use the PREC and ENCUT tags in your INCAR file and don't change them as you go from one calcualtion to another.

<span class='smallblacktext'>[ Edited Tue Oct 17 2006, 06:27PM ]</span>

anin · #3 Post by **anin** » Wed Oct 18, 2006 2:19 am

It didn't work.
I set PREC=medium and ENCUT=300, but the same error occurred.

user · #4 Post by **user** » Wed Oct 18, 2006 4:11 am

I just look at your INCAR. It is not correct. Use IBRION=-1 and just remove ISIF. Anyway, you should read the VASP guide and follow the examples in the hand-ons.