NBANDS (.param)
Keyword type
Integer
Description
This keyword determines the maximum number of bands at any k-point and spin.
There are three ways in which you can specify the maximum number of bands at any k-point and spin:
- Directly, using NBANDS.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands using
NEXTRA_BANDS.
This is the method used in the CASTEP interface.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands as a percentage of the latter value using PERC_EXTRA_BANDS.
It is not possible to have both the NBANDS keyword and either the NEXTRA_BANDS or PERC_EXTRA_BANDS keywords present in the same input file.
Default
If NEXTRA_BANDS is specified and SPIN_POLARIZED : FALSE:
NBANDS : (NELECTRONS/2) + NEXTRA_BANDS
Or, if SPIN_POLARIZED : TRUE:
NBANDS : max(NUP, NDOWN) + NEXTRA_BANDS.
If PERC_EXTRA_BANDS is specified and SPIN_POLARIZED : FALSE:
NBANDS : (NELECTRONS/2) × [ 1 + (PERC_EXTRA_BANDS/100)]
Or, if SPIN_POLARIZED : TRUE:
NBANDS : max(NUP, NDOWN) × [ 1 + (PERC_EXTRA_BANDS/100)]
If NBANDS, NEXTRA_BANDS and PERC_EXTRA_BANDS are not specified and FIX_OCCUPANCY : TRUE, then, if SPIN_POLARIZED : FALSE:
NBANDS : NELECTRONS/2.
Or, if SPIN_POLARIZED : TRUE:
NBANDS : max(NUP, NDOWN)
If FIX_OCCUPANCY : FALSE, these default values of NBANDS will be multiplied by 1.2.
Example
NBANDS : 64
See Also:
NEXTRA_BANDS
PERC_EXTRA_BANDS
SPIN_POLARIZED
NELECTRONS
NUP
NDOWN
FIX_OCCUPANCY
CASTEP keyword glossary
CASTEP parameters keywords