Sometimes it is necessary to get accurate bands in a small energy range
e.g. around the Fermi energy, for an accurate description of the Fermi
Surface or in an energy range far from the center of gravity of the
partial waves. In such cases the potential parameters have to be
recalculated with new E 's for the SCF potential.
After the self-consistent calculation which has generated atomic files
with potential parameters and potentials, one `iteration' is performed
with the following changes: In the CTRL file the E 's are
changed, and the tokens
NITATOM=1 and Q=BAND in category OPTIONS. Furthermore, the tokens
BETA=0 BROY=F NIT=1 BEGMOM=T and CNTROL=F in category START. With
these parameters lm.run
produces a BAND file with the new bands and eigenvectors, which may be
used for a DOS calculation. It also produces atomic files with the new
potential parameters which may be used for calculation of energy bands
along symmetry lines.
Alternatively one can change the E 's in the CTRL file and run
lmbnd.run, since this will recalculate the potential parameters.
The Fermi energy is, however, not recalculated.