r95222066 at ntu.edu.tw wrote: > 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.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% error # 1 reading pw_forum message: not enough information provided to understand the problem stopping... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% STOP 2 P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
