# Finite difference calculation of d chi / d tau of AlAs
# (M. Veithen, 29.4.2005)

#Definition de la maille elementaire
#**********************************
   acell 3*10.6395177524329601
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition des atomes
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   ixc 3

#Definition de la procedure scf
#******************************
   iscf 5
   nstep 100


#Definition de la base d'ondes planes
#************************************
   ecut  5
   ecutsm 0.5
   dilatmx 1.05
   ngkpt 6 6 6
   nshiftk 4
   shiftk 0.5 0.5 0.5
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5

ndtset 12
jdtset
 11 12 13 14
 21 22 23 24
 31 32 33 34


xcart1?    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           2.6598794381E+00  2.6598794381E+00  2.6598794381E+00

xcart2?    0.0100000000E+00  0.0000000000E+00  0.0000000000E+00
           2.6598794381E+00  2.6598794381E+00  2.6598794381E+00

xcart3?   -0.0100000000E+00  0.0000000000E+00  0.0000000000E+00
           2.6598794381E+00  2.6598794381E+00  2.6598794381E+00

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden?1   1
   kptopt?1   1
   toldfe?1  1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden?2  -1
   getwfk?2  -1
   kptopt?2   2
     iscf?2  -2
   tolwfr?2   1.0d-22
    nband?2   4


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk?3  -1
    rfdir?3   1 1 1
   rfelfd?3   2
   tolwfr?3   1.0d-22
    nband?3   4
   kptopt?3   2


#DATASET4 : dielectric tensor calculation
#****************************************
   getwfk?4  -2
   getddk?4  -1
    rfdir?4   1 1 1
   toldfe?4   1.0d-12
   rfelfd?4   3
    nband?4   4
   kptopt?4   2
    prtwf?4   0

nbdbuf 0

