Band structure calculating error
Posted: 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
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