# CrystallIne AlAs
# first two runs are for calculation of ground state at finite electric field
# the third run performs response calculations of phonon-type perturbation (q=0) and
# electric-field-type perturbation

ndtset 3

# Dataset #1 ground state calculation *************

   kptopt1   1
   toldfe1   1.0d-10
    nband1   4
 berryopt1   -1
    rfdir1   1 1 1

# Dataset #2 ground state in electric field *******
   nband2    4
   kptopt2   2
   berryopt2 4
   toldfe2   1.0d-13
   getwfk2   1
   efield2   0.6d-3 0.0 0.0

# Dataset #3 Response-function calculation
  rfphon3   1
 rfatpol3   1 2
   rfdir3   1 1 1
    nqpt3   1
  kptopt3   3
berryopt3   4
  toldfe3   1.0d-8
  getwfk3   2
    nsym3   1
  efield3   0.6d-3 0.0 0.0
     qpt3   0.0 0.0 0.0
   prtwf3   0
  rfelfd3   3

#Common input variables
acell 3*10.62
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 2
znucl 13 33
natom 2
typat 1 2

xred
0.0  0.0  0.0
0.25 0.25 0.25

nband  4
ixc 1
ecut   2.0
ngkpt  2 2 2
nbdbuf 0
nshiftk 1
shiftk 0.5 0.5 0.5
chksymbreak 0   # For historical reasons: actually, the k point grid should be changed,
nstep 100
diemac 9.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t23.out, tolnlines = 0, tolabs = 2.000e-07, tolrel = 2.000e-07, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Wang
#%% keywords = NC, DFPT, FAILS_IFMPI
#%% description = 
#%%   AlAs in Zincblende structure.
#%%   Test calculation of the Born effective charge and dielectric constant
#%%   tensor at finite electric fields.
#%%   The first dataset is for normal ground-state calculation at zero electric field. 
#%%   The second dataset is for ground-state calculation at finite electric field. 
#%%   The final datasetis the linear-response calculation at finite electric field.
#%% topics = Berry
#%%<END TEST_INFO>