#
#  the sequence of datasets makes the ground states and
#   all of the explicit perturbations of the single
#   Al atom in all directions, for the irreducible
#   qpoints in a 2x2x2 grid.
#
#  Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)
#
ndtset 4

#
# DATASET 1 : make ground state wavefunctions and density
# 
tolwfr1 1.0d-14
nline1 8    # This is to expedite the convergence of higher-lying bands
rfphon1  0  # for DS1 do _not_ do perturbation
nqpt1 0     # for DS1 do _not_ do perturbation
prtwf1 1    # need GS wavefunctions for further runs
getwfk1  0
tolvrs1 0.0 # remove default value fixed below


qpt2   0.0 0.0 0.0
qpt3   0.5 0.0 0.0
qpt4  0.5 0.5 0.0

#
# general data for all phonon calculations:
#
rfatpol  1 1
rfdir  1 1 1
rfphon  1
prtwf   0  # for response function runs, do not keep first order wavefunctions
tolvrs   1.0e-5
getwfk  1
nqpt 1
prepgkk 1 # force all perturbations to be calculated for q-points considered
prtgkk 1 # print out GKK files containing electron-phonon coupling

#
#  Common data for GS and perturbation runs
#

#
#  the kpoint grid is minimalistic to keep the calculation
#   manageable.
#
ngkpt 4 4 4
kptopt 3 # keep all k-points. Also for ground state, because of eventual transport calculations
#
#  use a centered grid for the kpoints: obligatory for el-ph for the moment
#
nshiftk 1
shiftk 0.0 0.0 0.0

#
#  as is the kinetic energy cutoff
#
ecut 4.0

acell 3*7.5
rprim 
 0.0 0.5 0.5
 0.5 0.0 0.5
 0.5 0.5 0.0
nband 10

#
#  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 13