[Pw_forum] hi, I wonder is the choice of pesudopotential cause the DOS(density of state) of 3d state region disappear?

r95222066 at ntu.edu.tw r95222066 at ntu.edu.tw
Mon Feb 18 10:31:47 CET 2008

Dear all pwscf user,
      I have calculate the density of state on material which has V 3d  
states.But when I draw out to compare with  the paper.I find the DOS  
of V 3d region disappear. Here is my pesudopotential below.
      V:Perdew-Burke-Ernzerhof (PBE) exch-corr
	 nonlinear core-correction
	 Vanderbilt ultrasoft
      O:Perdew-Burke-Ernzerhof (PBE) exch-corr
	 Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
Or there may be another wrong place I misunderstood?

PS:I had calculated nonmagnetic state and ferromagnetic state ,the DOS  
below Fermi level is well fittd. But the V 3d region up from the fermi  
level is disappeared.

Thanks a lot

                Bong-Hong Chen,National Taiwan University,Taiwan

More information about the users mailing list