#   Test  iron BCC metallic spin-polarized DFPT q/=0

ndtset 2

nsppol 2
spinat 0 0 4

#Response-function calculation, with q=0.5
  rfphon2   1            # Will consider phonon-type perturbation
 rfatpol2   1 1          # Only the first atom is displaced
   rfdir2   1 1 1        # Along all directions
    nqpt2   1            # One wavevector is to be considered
     qpt2  0    0    0.5
  getwfk2  1
   nstep2  3    # Much too small, only for testing purposes


kptopt 3
ecut 10.0

occopt 7
nband 12

# PAW
pawecutdg 20
pawnphi   8
pawntheta 5
pawxcdev 0

nstep 12
tolwfr    1.0d-12
nline 6   # For testing purposes
tolrde 0.001   # For testing purposes

#Definition of the k-point grid
ngkpt 4 4 4   # Much too coarse. Only for testing purposes.

#Definition of the atoms
natom 1
typat 1           # This atom is of type 1, that is, Fe
xred              # This keyword indicate that the location of the atoms
   0.0  0.0  0.0  # will follow, one triplet of number for each atom
                  # Triplet giving the REDUCED coordinate of atom 1.
ntypat 1
znucl 26

#Definition of the unit cell
acell   3*4.8
rprim     -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_paw_pbe_standard/Fe.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t41.out, tolnlines = 51, tolabs = 3.1, tolrel = 2.0e-1, fld_options= -easy ;
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, DFPT
#%% description =
#%%   BCC iron, ferromagnetic, GGA, PAW.
#%%   Test DFPT phonon q/=0.5 . 
#%%   Works with pseudo Pseudodojo_paw_pbe_standard/Fe.xml , where usexcnhat=0 . See test v9#42 for the usexcnhat==1 case.
#%% topics = PAW
#%%<END TEST_INFO>