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[文沈 <wshen02@gmail.com>]

Dear all,
I am calculating the dielectric function of Graphite structure. With a  change of the sample given on the tutorial on the abinit website, I calculate the Silicon first and give the right answer, but when I tried to calculate the dielectric functions for Graphite, what I get is a big mass, only the part for hw>10ev make some sense. 

I tried to calculate it in metallic way and also tried to give more k points, but it seems that no big change for the dielectric function curve.

Any suggestion for my  code will be welcomed! 
The following is my abinit code.

Thanks!

Wen
Ph.D Candidate 
Georgetown University


  ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  20     
  nstep1 25   
 kptopt1 1
 nbdbuf1 0
 prtden1 1   getden1 0   getwfk1 0    ! Usual file handling data

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2  
   nband2 40  ! This number of bands might be too low for non-linear optics and real part of linear optics
   nstep2 25
  kptopt2  1
  getwfk2  1   getden2 1   ! Usual file handling data

#Third dataset : NSC run with large number of bands, and points in the the full BZ
    iscf3 -2  
   nband3 40  ! This number of bands might be too low for non-linear optics and real part of linear optics 
   nstep3 25
  kptopt3  3
  getwfk3  2   getden3 1   ! Usual file handling data


#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nband4 40   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep4  1  nline4  0
 kptopt4  3

   nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0 
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3

#Fifth dataset : ddk response function along axis 2
   iscf5 -3
  nband5 40   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep5  1  nline5  0
 kptopt5  3

   nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3

 Sixth dataset : ddk response function along axis 3
   iscf6 -3
  nband6 40   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep6  1  nline6  0
 kptopt6  3

   nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3


#Data common to all datasets
 nshiftk 1
 shiftk  0.0 0.0 0.5
 ngkpt 24 24 24    
 amu    12 
 diemac 9.0
 ecut 8.00            
 iscf 3
 ixc 3
 natom  4 nbdbuf 2
 ntypat  1
acell 4.652 4.652 12.6763         
rprim  0.86602540378  -0.5   0.0
       0.86602540378  0.5   0.0
       0              0    1
 xred  0 0 0
       1/3 1/3 1
       2/3 2/3 0.5
       1/3 1/3 0.5
       
 tnons 72*0.0
 typat  1 1 1 1  tolwfr  1.e-20
 znucl  6

occopt=3