#Prepare the computation of linear and non-linear optic properties
#of GaAs crystal : ground-state with few bands,
#then non-SCF with a larger number of bands, then ddk for different directions
#Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  42
  nstep1 200
 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 68  ! This number of bands might be too low for non-linear optics and real part of linear optics
   nstep2 200
  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 68  ! This number of bands might be too low for non-linear optics and real part of linear optics
   nstep3 200
  getwfk3  2   getden3 1   ! Usual file handling data

#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nband4 68  ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep4  1  nline4  0
   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 68   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep5  1  nline5  0

   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 68   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep6  1  nline6  0

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

#########################################################################
#Data common to all datasets#############################################
#########################################################################

nsym 0

kptopt 0
nkpt 1
kpt 0.0d0 0.0d0 0.0d0

acell  43 44 38
rprim   1.0     0.0   0.0
        0.0     1.0   0.0
        0.0     0.0   1.0

#Definition of the atom types
ntypat 3
znucl 6 7 1


#Definition of the atoms
natom   24
typat   1 1 1 1 1 1 1 1 1 1 1 1
        3 3 3 3 3 3 3 3 3 3 2 2

tolwfr  1.e-20
nbdbuf 2

#Definition of the planewave basis set
ecut 5         # Maximal kinetic energy cut-off, in Hartre

diemac 1.5
diemix 0.5


xcart    0.12610908E+02    0.69923842E+01    0.10268339E+02
    0.15207306E+02    0.74174076E+01    0.10386263E+02
    0.16167274E+02    0.98948730E+01    0.10484650E+02
    0.14489426E+02    0.11953405E+02    0.10343192E+02
    0.11894070E+02    0.11510622E+02    0.10175298E+02
    0.10942651E+02    0.90405743E+01    0.10160446E+02
    0.18112287E+02    0.13367950E+02    0.15093961E+02
    0.17969181E+02    0.15296873E+02    0.16887708E+02
    0.19363503E+02    0.17526713E+02    0.16588913E+02
    0.20959827E+02    0.17804747E+02    0.14499162E+02
    0.21158066E+02    0.15864730E+02    0.12730375E+02
    0.19691041E+02    0.13660835E+02    0.12973277E+02
    0.89148169E+01    0.87156412E+01    0.10023436E+02
    0.16544236E+02    0.58533533E+01    0.10372034E+02
    0.15204634E+02    0.13878773E+02    0.10327155E+02
    0.10597717E+02    0.13104246E+02    0.10043308E+02
    0.11890805E+02    0.50646308E+01    0.10204072E+02
    0.16761223E+02    0.15060892E+02    0.18538351E+02
    0.22094006E+02    0.19508725E+02    0.14280691E+02
    0.22468742E+02    0.15993571E+02    0.11149587E+02
    0.17030923E+02    0.11640529E+02    0.15354660E+02
    0.19238302E+02    0.19020122E+02    0.17999518E+02
    0.18892502E+02    0.10035037E+02    0.10276291E+02
    0.20327037E+02    0.11703030E+02    0.11172947E+02

####################################################################