The ABINIT Users Mailing List ( CLOSED )

[Jan Gryko <gryko@jsucc.jsu.edu>]

 Hello:

 Using  prtdos 2, the density of states is calculated on a very fine 
 energy grid, 0.00005 Hartree.  Probably because this, very unusual
 "spikes" show up in DOS.  For example, for silicon or germanium, 
 these spikes are quite big even for 10 x 10 x 10 grid, and much 
 bigger for a 8 x 8 x 8 grid.  In addition, the Fermi level for Si is 
 shifted deep into the valence band (for prtdos = 1, and prtdos =2).
 For germanium, the Fermi level is OK.  For both elements, 
 Troullier-Martins pseudopotenytials have been used. 
 Did someone have this problem? 

 With best regards,
 Jan Gryko
 Jacksonville, Alabama