# Semiconductor rocksalt PbTe
# Computation of electric field response and Born effective charges
# Presently without spin-orbit
# But should be later with spin-orbit.
# A breaking of symmetry is produced. Why ? Should be investigated ...


 ndtset 3
#Later, should be replaced by
#ndtset 5

#Datasets 1 : GS

#Dataset 2 : ddk
 rfelfd2   2
 rfdir2    1 0 0
 nqpt2     1
 getwfk2   -1
 getddk2   2
 kptopt2   2
 iscf3     -3

#Dataset 3: electric field + phonon response
 rfelfd3  3
 rfphon3  1
 rfatpol3  1 2
 rfdir3  1 1 1
 nqpt3    1
 getwfk3  -2
 getddk3  -1
 kptopt3   2

#Dataset 4: shifted q point
 nqpt4 1  iscf4 -2    qpt4  0.005 0.005 0.005
          getden4 -3   getwfk4 -3
          kptopt4   3

#Phonon calculation at shifted q
 nqpt5 1  qpt5  0.005 0.005 0.005
           diemac5 15
           diemix5 0.15
           getwfk5 -4   getwfq5 -1
           rfphon5   1
           rfatpol5  1 2
           rfdir5    1 1 1
           nstep5    100
           kptopt5   3

# non-spinor wavefunctions, with SO coupling
 nband   5
# spinor wavefunctions, with SO coupling
#nspinor  2
#nband   10


#Common data
 acell 3*6.0d0
 rprim  0 0.5 0.5    0.5 0 0.5    0.5 0.5 0
 ecut  2.0d0
 natom  2
#nshiftk 4
 nstep 20
 ntypat  2
 qpt 3*0.0d0
 rfphon  0
 rfdir     1 1 1
#shiftk 0.5 0.5 0.5
#       0.5 0   0
#       0   0.5 0
#       0   0   0.5
 tolwfr  1.0d-16
 typat  1 2
 xred    3*0.0d0 3*0.5d0
 znucl 82 52
 kptopt 1
#ngkpt 2 2 2
 ngkpt 1 1 1
 shiftk 0 0 0


 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
 pseudos "82pb.4.hgh, 52te.6.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t25.out, tolnlines = 6, tolabs = 2.0e-5, tolrel = 3.0e-5, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT, SOC
#%% description = 
#%%   PbTe in rocksalt structure
#%%   Test the computation of phonons, dielectric tensor and Born effective
#%%   charges, with and without spin-obit coupling.
#%%   BUG : even without spin-orbit coupling, with ngkpt 2 2 2
#%%   the Born effective charges are not symmetric, why ??
#%%   BUG : even with only Gamma point, the dynamical matrix is not symmetric :
#%%   3    2   1    1        -0.0488343140         0.0000000000
#%%<END TEST_INFO>