# Linear response calculation for AlAs
# Perturbation: atomic displacements & strains
# Finite difference calculation of the ddk
# (M. Veithen, 28.4.2005)

#Definition of the primitive cell
#********************************
   acell       3*10.53
   rprim       0.0 0.5 0.5
               0.5 0.0 0.5
               0.5 0.5 0.0

#Definition atomic positions and types
#*************************************
   natom       2
   ntypat      2
   znucl       13 33
   typat       1 2
   xred        0    0    0
               0.25 0.25 0.25
   ixc         3

#Parameters of the SCF cycles
#****************************
   nstep       100


#Pland wave basis and k-point grid
#*********************************
   ecut        2.8
   ecutsm      0.5
   dilatmx     1.05
   ngkpt       6 6 6
   nshiftk     4
   shiftk      0.5 0.5 0.5
               0.5 0.0 0.0
               0.0 0.5 0.0
               0.0 0.0 0.5


ndtset 3    

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden1    1
   kptopt1    1
   toldfe1    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden2    1
   kptopt2    2
     iscf2   -2
   getwfk2    1
   tolwfr2    1.0d-22
    nband2    4
 berryopt2   -2
    rfdir2    1 1 1

#DATASET3 : linear response to atomic displacements and strains
#**************************************************************
   getwfk3    2
   getddk3    2
    rfdir3    1 1 1
   rfstrs3    3
   rfphon3    1
  rfatpol3    1 2
   toldfe3    1.0d-12
    nband3    4
   kptopt3    2



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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tffield_2.in, tffield_3.in
#%% [files]
#%% files_to_test = 
#%%   tffield_2.out, tolnlines=  2, tolabs=  5.000e-07, tolrel=  3.000e-04, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Veithen
#%% keywords = NC, DFPT
#%% description = 
#%%   Linear response calculation for AlAs
#%%   Perturbation: atomic displacements & strains
#%%   Finite difference calculation of the ddk
#%%<END TEST_INFO>