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Accurate band structure away from the center of gravity


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 tex2html_wrap_inline1736 '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 tex2html_wrap_inline1736 '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 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 tex2html_wrap_inline1736 's in the CTRL file and run, since this will recalculate the potential parameters. The Fermi energy is, however, not recalculated.

O. Jepsen
Thu Oct 12 14:48:45 MESZ 2000