# Semiconductor rhombohedral GeTe
# Computation of electric field response and Born effective charges

#prtvol 10

 ndtset 9    udtset 3  3

#Datasets ?1 : GS

#Dataset ?2 : ddk
 rfelfd?2   2
 nqpt?2     1
 getwfk?2   -1
 kptopt?2   2

#Dataset ?3: electric field + phonon response
 rfelfd?3  3
 rfphon?3  1
 nqpt?3    1
 getwfk?3  -2
 getddk?3  -1
 kptopt?3   2

#Datasets 1? : scalar wavefunctions

#Datasets 2? : spinor wavefunctions, but no SO coupling
 nspinor2?  2
 nband2?   10
 so_psp2?    0 0

#Dataset 3? : spinor wavefunctions, with SO coupling
 nspinor3?  2
 nband3?   10


#Common data
 acell 3*8.0d0
 angdeg 3*58.59
 ecut  2.0d0
 natom  2
 nband  5
 nstep 20
 ntypat  2
 qpt 3*0.0d0
 rfasr 0
 rfphon  0
 rfatpol   1 2
 rfdir     1 1 1
 tolwfr  1.0d-16
 typat  1 2
 xred    3*0.235d0 3*-0.235d0
 znucl 32 52
 kptopt 1
 ngkpt 2 2 2


 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
 pseudos "32ge.4.hgh, 52te.6.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t24.out, tolnlines = 15, tolabs = 5.000e-01, tolrel = 3.000e-02, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   GeTe in rhombohedral structure
#%%   Test the computation of phonons, dielectric tensor and Born effective
#%%   charges, with and without spin-orbit coupling.
#%%<END TEST_INFO>