# Linear and nonlinear response calculation for AlAs
# Perturbations: electric fields & atomic displacements
# (M. Veithen, 21.4.2005)
# adapted for single data set mode by JWZ, 05.05.2011

#Definition of lattice parameters
#********************************
   acell       3*10.53
   rprim       0.0 0.5 0.5
               0.5 0.0 0.5
               0.5 0.5 0.0

#Definition of 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


#Plane 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 5     jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
#   prtden    1
#   kptopt    1
#   toldfe    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
#   irdden    1
#   kptopt    2
#     iscf   -2
#   irdwfk    1
#   tolwfr    1.0d-22
#    nband    4


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
#   irdwfk    1
#    rfdir    1 1 1
#   rfelfd    2
#   tolwfr    1.0d-22
#    nband    4
#   kptopt    2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
#   prtden    1
#   irdwfk    1
#   irdddk    1
#    rfdir    1 1 1
#   rfphon    1
#  rfatpol    1 2
#   tolvrs    1.0d-12
#   rfelfd    3
#    nband    4
#   kptopt    2
#  prepanl    1

#DATASET5 : 3DTE calculation
#********** *****************
   irdden    1
  ird1den    1
   irdwfk    1
   ird1wf    1
    nband    4
   kptopt    2
optdriver    5
  d3e_pert1_elfd    1
  d3e_pert1_phon    1
 d3e_pert1_atpol    1 2
   d3e_pert1_dir    1 1 1
  d3e_pert2_elfd    1
   d3e_pert2_dir    1 1 1
  d3e_pert3_elfd    1
   d3e_pert3_dir    1 1 1

nbdbuf 0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tnlo_7.in, tnlo_8.in, tnlo_9.in, tnlo_10.in, tnlo_11.in
#%% [files]
#%% files_to_test = 
#%%   tnlo_11.out, tolnlines=  1, tolabs=  3.0e-10, tolrel=  2.0e-9
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Veithen
#%% keywords = NC, DFPT, NONLINEAR
#%% description = 
#%%   Linear and nonlinear response calculation for AlAs
#%%   Perturbations: electric fields & atomic displacements
#%%   adapted for single data set mode by JWZ, 05.05.2011
#%%<END TEST_INFO>