# CrystallIne AlAs 
# first three runs are for calculation of ground state at finite electric field
# the fourth run gets the gs wavefunction and then do response calculation
# the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.  

ndtset 3 
jdtset 12 20 30

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

   kptopt12   1 
   toldfe12   1.0d-10
    nband12   4 
 berryopt12   -1
    rfdir12   1 1 1

# Dataset #2 ground state in electric field *******
   nband2?    4 
   kptopt2?   2 
   berryopt2? 4
   toldfe2?   1.0d-13
   getwfk20 12
   efield20 1.0d-3 0.0 0.0

# Dataset #3 Response-function calculation
  rfphon30   1          
 rfatpol30   1 2         
   rfdir30   1 1 1        
    nqpt30   1     
  kptopt30   3      
berryopt30   4                        
  toldfe30   1.0d-8     
  getwfk30   20       
    nsym30   1
  efield30   1.0d-3 0.0 0.0
     qpt30   0.5 0.0 0.0


#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   3.0     
ngkpt 4 4 4   
nbdbuf 0         
nshiftk 1
shiftk 0.5 0.5 0.5
 chksymbreak 0
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 = 
#%%   tsv4_80.out,      tolnlines= 59, tolabs=  2.000e-05, tolrel=  3.000e-02, fld_options =-medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, DFPT
#%% description = 
#%%   CrystallIne AlAs 
#%%   first three runs are for calculation of ground state at finite electric field
#%%   the fourth run gets the gs wavefunction and then do response calculation
#%%   the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.  
#%%<END TEST_INFO>