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[Andrey Chibisov <andreichibisov@yandex.ru>]

Dear colleagues!
I'm calculation of the optical properties of cubic BaTiO3. My input file:

# Optic BaTiO3

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  15     
  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
#spgroup 221
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
 ngkpt  2 2 2        ! This is much too low : should be at least 24x24x24

 acell   3*7.4923
 amu     1.37327000E+02  4.78800000E+01  1.59994000E+01
 diemac     1.20000000E+01
 ecut 2.00             ! This is also too low
 iscf 3
 ixc 7
 natom  3  nbdbuf 2
 ntypat  3
rprim  1.0  0.0  0.0  
       0.0  1.0  0.0   
       0.0  0.0  1.0

   xred   .00000000000000D+00   .00000000000000D+00   .00000000000000D+00
          .50000000000000D+00   .50000000000000D+00   .50000000000000D+00
          .50000000000000D+00   .50000000000000D+00   .00000000000000D+00
          .50000000000000D+00   .00000000000000D+00   .50000000000000D+00
          .00000000000000D+00   .50000000000000D+00   .50000000000000D+00

# tnons 72*0.0
 typat  1 2 3 3 3
 tolwfr  1.e-20
 znucl  56 22 8 

But files: _1WF7, _1WF8 and _1WF9 are no for the Optic run. 
Instead ones there are files: _1WF10, _1WF11 and _1WF12. It is error?

--
Andrey Chibisov.
Structural Ceramics Laboratory
Institute of Geology and Nature Management 
Far Eastern Branch of Russian Academy of Sciences

# Optic BaTiO3

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  15     
  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
#spgroup 221
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
 ngkpt  2 2 2        ! This is much too low : should be at least 24x24x24

 acell   3*7.4923
 amu     1.37327000E+02  4.78800000E+01  1.59994000E+01
 diemac     1.20000000E+01
 ecut 2.00             ! This is also too low
 iscf 3
 ixc 7
 natom  3  nbdbuf 2
 ntypat  3
rprim  1.0  0.0  0.0  
       0.0  1.0  0.0   
       0.0  0.0  1.0

   xred   .00000000000000D+00   .00000000000000D+00   .00000000000000D+00
          .50000000000000D+00   .50000000000000D+00   .50000000000000D+00
          .50000000000000D+00   .50000000000000D+00   .00000000000000D+00
          .50000000000000D+00   .00000000000000D+00   .50000000000000D+00
          .00000000000000D+00   .50000000000000D+00   .50000000000000D+00

# tnons 72*0.0
 typat  1 2 3 3 3
 tolwfr  1.e-20
 znucl  56 22 8

Attachment: toptic_1.out
Description: Binary data