[Pw_forum] K-points and the "nscf" calculation
Paolo Giannozzi
giannozz at nest.sns.it
Fri Jan 7 18:58:07 CET 2005
On Friday 07 January 2005 17:51, Roberto G. A. Veiga wrote:
> Should I use the automatic generation of the k-point grid
> in a 'nscf' calculation?
it depends on what you want to calculate. If you need some selected
k-points high-symmetry lines (for instance to plot a band structure)
you should manually supply the selected points; if you need a uniform
grid of k-points (for instance to calculate the DOS with gaussian
broadening), you may use the automatic generation; if you want to
use tetrahedra (for instance to calculate the DOS with tetrahedra)
you must use the automatic generation
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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