# He BCC fake solid, primitive cell, testing bdeigrf

ndtset 9

#Dataset 1 : ground state density

tolvrs1   1.0d-18      # SCF stopping criterion
nqpt1       0
getgam_eig2nkq1 0
ieig2rf1    0
smdelta1    0
rfphon1     0
getwfk1     0          # Use GS wave functions from dataset1

nqpt        1
ieig2rf     1
bdeigrf     4
getgam_eig2nkq 2
smdelta     1
getwfk      1          # Use GS wave functions from dataset1
kptopt      3          # Need full k-point set for finite-Q response
rfphon      1          # Do phonon response
rfatpol     1 1        # Treat displacements of all atoms
rfdir       1 1 1      # Do all directions (symmetry will be used)
tolvrs      1.0d-8     # This default is active for sets 3-10



#Dataset 2-9 : phonon frequencies and band corrections
qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
qpt3   5.00000000E-01  0.00000000E+00  0.00000000E+00
qpt4   0.00000000E+00  5.00000000E-01  0.00000000E+00
qpt5   5.00000000E-01  5.00000000E-01  0.00000000E+00
qpt6   0.00000000E+00  0.00000000E+00  5.00000000E-01
qpt7   5.00000000E-01  0.00000000E+00  5.00000000E-01
qpt8   0.00000000E+00  5.00000000E-01  5.00000000E-01
qpt9   5.00000000E-01  5.00000000E-01  5.00000000E-01

#########################################################################
#COMMON VARIABLES
#########################################################################
#Definition of the unit cell and ecut,
acell   3*4.3
rprim  -.5  .5  .5
        .5 -.5  .5
        .5  .5 -.5
ecut 8

#Definition of the cell
   nsym 1                # No symetries
   natom  1
   xred     0.0 0.0 0.0
   nband  4

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 2           # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.

#Definition of the atoms
typat 1           # For the first dataset, both numbers will be read,
                  # while for the second dataset, only one number will be read

#Definition of the k-point grid
 ngkpt 2 2 2
 nshiftk 1
 shiftk 3*0.5

#Definition of the SCF procedure
nstep 40          # Maximal number of SCF cycles
diemac 2.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "02he.fakesmooth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t50.in, t51.in, t52.in, t53.in
#%% [files]
#%% files_to_test = 
#%%   t50.out, tolnlines = 9, tolabs = 3.0e-5, tolrel = 4.0e-2, fld_options =  -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   He BCC primitive cell. Fake smooth pseudopotential.
#%%   For testing the electron-phonon modification of the electronic structure.
#%%   To be compared with the results of tests 51 to 59.
#%%   Use a 2x2x2 grid of k (shifted) and q (non-shifted) points.
#%%   No imaginary frequences for the phonons with this choice.
#%%   Computation of the electronic eigenvalues as well as phonon eigenfrequencies,
#%%   and corresponding ingredients for the computation of the electron-phonon effect, in the
#%%   next tests 51-53.
#%% topics = TDepES
#%%<END TEST_INFO>