#AlAs in hypothetical wurzite (hexagonal) structure

#Alternative response function calculation for some rigid-atom 
#piezoelectric tensor elements.

   ndtset   3

# Set 1 : Initial self-consistent run

  kptopt1   1
  prtden1   1        #second dataset need density
  tolvrs1   1.0d-18  #need excellent convergence of GS quantities for RF runs


#Second dataset : finite-difference d/dk ground-state calculation
#                uses bdberry_new

berryopt2   -2       #specifies ddk wave functions wanted
  getden2   -1       #use density from previous dataset
  getwfk2   -1       #use wave function from profious dataset
  kptopt2   3        #need full set of k points herre
    iscf2   -2       #non-self-consistent
   rfdir2   0 0 1    #we are only checking a c-axis quantity
  tolwfr2   1.0d-20  # only wave function convergence can be used with
                     # non-self-consistent calculation

# Set 3 : response-function calculations for all needed perturbations

  getddk3  -1
  getwfk3  -1
  kptopt3   2        #use time-reversal symmetry only for k points
    nqpt3   1
     qpt3   0 0 0
  rfstrs3   1        #do strain perturbation
   rfdir3   0 0 1    #the full set of directions is needed
  tolvrs3   1.0d-10  #need reasonable convergence of 1st-order quantities

#Common input data


#Lattice (relaxed lattice constants)
  acell   7.5389648144E+00  7.5389648144E+00  1.2277795374E+01

  rprim   0.866025403784439  0.5  0.0   #hexagonal primitive vectors must be
         -0.866025403784439  0.5  0.0   #specified with high accuracy to be
          0.0                0.0  1.0   #sure that the symmetry is recognized
                                        #and preserved in the optimization
                                        #process

#Definition of the atom types and atoms
 ntypat   2 
  znucl   13 33
  natom   4
  typat   1 1 2 2

#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles

#Atomic positions (relaxed)
   xred   3.3333333333E-01  6.6666666667E-01  0.0000000000E+00
          6.6666666667E-01  3.3333333333E-01  5.0000000000E-01
          3.3333333333E-01  6.6666666667E-01  3.7608588373E-01
          6.6666666667E-01  3.3333333333E-01  8.7608588373E-01

#Gives the number of bands, explicitely (do not take the default)
  nband   8              # For an insulator (if described correctly as an 
                         # insulator by DFT), conduction bands should not
                         # be included in response-function calculations

#Definition of the plane wave basis set
   ecut   6.0            # Maximum kinetic energy cutoff (Hartree)
 ecutsm   0.5            # Smoothing energy needed for lattice paramete
                         # optimization.  This will be retained for
                         # consistency throughout.

#Definition of the k-point grid
 kptopt   1              # Use symmetry and treat only inequivalent points
  ngkpt   4 4 4          # 4x4x4 Monkhorst-Pack grid
nshiftk   1              # Use one copy of grid only (default)
 shiftk   0.0 0.0 0.5    # This choice of origin for the k point grid
                         # preserves the hexagonal symmetry of the grid,
                         # which would be broken by the default choice.

#Definition of the self-consistency procedure
 diemac   9.0            # Model dielectric preconditioner
  nstep   40             # Maxiumum number of SCF iterations
# enforce calculation of forces at each SCF step
 optforces 1


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   telast_5.out, tolnlines=  5, tolabs=  3.000e-09, tolrel= 0.0004
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = D. Hamann
#%% keywords = NC, DFPT
#%% description = 
#%%   AlAs in hypothetical wurzite (hexagonal) structure
#%%   Alternative response function calculation for some rigid-atom 
#%%   piezoelectric tensor elements.
#%%<END TEST_INFO>