#Definition de la maille elementaire
#**********************************
   acell 3.20  3.20  5.17  angstrom 
   rprim           
        0.5  -sqrt(0.75)  0    # This is to test the use of sqrt
        0.5   sqrt(0.75)  0    # This is to test the use of sqrt
        0        0        1       

#Definition des atomes
#*********************
   natom 4
   ntypat 2
   zatnum 30  8
   typat 1 1 2 2
   xred                  
   1/3   2/3   0.0     # Triplet giving the REDUCED coordinate of atom 1.
   2/3   1/3   1/2
   1/3   2/3   0.3786
   2/3   1/3   0.8786                             
   ixc 7

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


#Definition de la base d'ondes planes
#************************************
   ecut  18
   ngkpt 2 2 2

ndtset 5     jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden1   1
   kptopt1   1
  nshiftk1   1
   shiftk1   0.0 0.0 0.5
   toldfe1  1.0d-10
   nband1   18
   irdwfk1  1
#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden2   1
   kptopt2   2
  nshiftk2   1
   shiftk2   0.0 0.0 0.5
     iscf2   -2
   getwfk2   1
   tolwfr2   1.0d-12
    nband2   18


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk3   2
    rfdir3   1 1 1
   rfelfd3   2
   tolwfr3   1.0d-12
    nband3   18
   kptopt3   2
  nshiftk3   1
   shiftk3   0.0 0.0 0.5


#DATASET4 : ddE + phonons on the MP grid of k-points
#***************************************************
   prtden4   1
   getwfk4   2
   getddk4   3
    rfdir4   1 1 1
   toldfe4   1.0d-10
   rfelfd4   3
   rfphon4   1
  rfatpol4   1 4
    nband4   18
   kptopt4   2
  nshiftk4   1
   shiftk4   0.0 0.0 0.5
  prepanl4   1

#DATASET5 : 3DTE calculation
#***************************
   getden5   1
  get1den5   4
   getwfk5   2
   get1wf5   4
    nband5   18
   kptopt5   2
  nshiftk5   1
   shiftk5   0.0 0.0 0.5
optdriver5   5

  rf1elfd5   1
  rf1phon5   1
 rf1atpol5   1 4
   rf1dir5   1 1 1

  rf2elfd5   1
   rf2dir5   1 1 1

  rf3elfd5   1
   rf3dir5   1 1 1

nbdbuf 0