# Semiconductor rocksalt PbTe 
# Computation of electric field response and phonon band structure, thermo properties 
# Presently without spin-orbit
# But should be later with spin-orbit.
# A breaking of symmetry is produced. Why ? Should be investigated ...


 ndtset 10  

#Datasets 1 : GS
getwfk1 0
kptopt1 1
nqpt1 0
tolvrs1 1.0d-18
rfphon1 0
#q vectors
nqpt 1
     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
     qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
     qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
     qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
     qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01



#Dataset 2 : ddk
 rfelfd2   2
 rfphon2   0
 kptopt2   2
 iscf2     -3
tolvrs2 0.0
tolwfr2 1.0d-22

#Dataset 3: electric field + phonon response at gamma
 rfelfd3  3
 getddk3  -1
 kptopt3   2

#Dataset 4-74: phonon perturb
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 2
rfdir 1 1 1
tolvrs 1.0d-8

# non-spinor wavefunctions, without SO coupling
 nband   5 
# spinor wavefunctions, with SO coupling
#nspinor  2
#nband   10


#Common data
# acell 3*4.5369  Angstroms
 acell 3*4.5672  Angstroms
 angdeg 60 60 60 
 chkprim 0
 ecut  30
 natom  2 
 ntypat  2
 typat  1 2
 xred    3*0.0d0
         3*0.5d0
 znucl 82 52

#Kpt grid
ngkpt 3*4
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0   0
       0   0.5 0
       0   0   0.5

#SCF
 iscf  5
 diemac 10
 nstep    100