#GaAs in hypothetical wurzite (hexagonal) structure

ndtset 3

# Set 1 : initial self-consistency

kptopt1   1
tolvrs1 1.0d-18


#set 2 the ddk
rfelfd2 2  # only derivative of the gs wf
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0 #only the gamma point
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-20


# Set 3 : response-function strain calculation

rfphon3 1
rfatpol3 1 4
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0 0 0
rfstrs3  3
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-10



#comon input data

 acell    7.5526  7.5526  12.3333
 diemac   10.0
   ecut   5.0
  natom   4
  nband   8
  ngkpt   2  2  2
nshiftk   1
  nstep   24
 ntypat   2
 prtvol   10
  rprim   0.866025403784439  0.5  0.0
         -0.866025403784439  0.5  0.0
          0.0                0.0  1.0
 shiftk   0.0 0.0 0.5
# tolvrs   1.0d-16
  typat   1 1 2 2
#coordinates were optimized
   xred   0.3333333333333333  0.6666666666666667  0.000878861213
          0.6666666666666667  0.3333333333333333  0.500878861213
          0.3333333333333333  0.6666666666666667  0.374132194455
          0.6666666666666667  0.3333333333333333  0.874132194455
   znucl  31 33

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/31ga.3.hgh, PseudosHGH_pwteter/33as.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t67.in, t68.in
#%% [files]
#%% files_to_test = 
#%%   t67.out, tolnlines = 17, tolabs = 21.0, tolrel = 3.000e-03, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Wu
#%% keywords = NC, DFPT
#%% description = 
#%%   This is a DDB file generating run which prepares for the calculation #68.
#%%   The material is GaAs in hypothetical wurzite (hexagonal) structure, with
#%%   ecut=5 Hartree, kpoint sampling=2,2,2. The response function calculations
#%%   are with respect to electric field, strain, and displacement. Notice that
#%%   the result has not converged yet, due to the low cutoff and k point grid.
#%%<END TEST_INFO>