#
#  the sequence of datasets makes the ground states and
#   all of the explicit perturbations of the single
#   Ni atom in all directions, for the irreducible
#   qpoints in a 2x2x2 grid.
#
ndtset 10

# DATASET 1 : make ground state wavefunctions and density
kptopt1 3
tolwfr1 1.0d-14
prtden1 1
nline1 8    ! This is to expedite the convergence of higher-lying bands
nnsclo1 2
spinat1 0.0 0.0 .2
prtdos1 2

nsppol 2

#
#  qpoint Gamma
#
rfatpol2  1 1 rfdir2  1 0 0 rfphon2  1 tolvrs2   1.0e-5 getwfk2  1  kptopt2  3 nqpt2  1 qpt2   0.0 0.0 0.0
rfatpol3  1 1 rfdir3  0 1 0 rfphon3  1 tolvrs3   1.0e-5 getwfk3  1  kptopt3  3 nqpt3  1 qpt3   0.0 0.0 0.0
rfatpol4  1 1 rfdir4  0 0 1 rfphon4  1 tolvrs4   1.0e-5 getwfk4  1  kptopt4  3 nqpt4  1 qpt4   0.0 0.0 0.0

#
#  qpoint 1/2 0 0
#
rfatpol5  1 1 rfdir5  1 0 0 rfphon5  1 tolvrs5   1.0e-5 getwfk5  1  kptopt5  3 nqpt5  1 qpt5   0.5 0.0 0.0
rfatpol6  1 1 rfdir6  0 1 0 rfphon6  1 tolvrs6   1.0e-5 getwfk6  1  kptopt6  3 nqpt6  1 qpt6   0.5 0.0 0.0
rfatpol7  1 1 rfdir7  0 0 1 rfphon7  1 tolvrs7   1.0e-5 getwfk7  1  kptopt7  3 nqpt7  1 qpt7   0.5 0.0 0.0

#
#  qpoint X= 1/2 1/2 0
#
rfatpol8  1 1 rfdir8  1 0 0 rfphon8  1 tolvrs8   1.0e-5 getwfk8  1  kptopt8  3 nqpt8  1 qpt8   0.5 0.5 0.0
rfatpol9  1 1 rfdir9  0 1 0 rfphon9  1 tolvrs9   1.0e-5 getwfk9  1  kptopt9  3 nqpt9  1 qpt9   0.5 0.5 0.0
rfatpol10 1 1 rfdir10 0 0 1 rfphon10 1 tolvrs10  1.0e-5 getwfk10 1  kptopt10 3 nqpt10 1 qpt10  0.5 0.5 0.0

#
#  Common data
#

#
#  the kpoint grid is minimalistic to keep the calculation
#   manageable.
#
ngkpt 2 2 2

#
#  as is the kinetic energy cutoff
#
ecut 10.0

#
#  use a centered grid for the kpoints
#
nshiftk 1
shiftk 0.0 0.0 0.0
acell 3*7
rprim
 0.0 0.5 0.5
 0.5 0.0 0.5
 0.5 0.5 0.0
nband 14
nbdbuf 4

#
#  include metallic occupation function with a small smearing
#
occopt 7
tsmear 0.001
natom 1
typat 1
xred 0.00 0.00 0.00
nstep 800
ntypat 1
znucl 28

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/28ni.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t96.in, t97.in, t98.in, t99.in
#%% [files]
#%% files_to_test = 
#%%   t96.out, tolnlines = 3, tolabs = 2.1e-02, tolrel = 1.001e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   FCC Ni - get phonons and ddk in preparation for an electron-phonon coupling run.
#%%   a few extra features are used compared to the tutorial.
#%% topics = ElPhonInt
#%%<END TEST_INFO>