# Preparatory run for E-PH calculations.
# The sequence of datasets makes the ground states and
# all of the independent perturbations of the single Al atom 
# for the irreducible qpoints in a 4x4x4 grid.
# Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)

ndtset 9
prtpot 1
nstep  50
#nsppol 2

# Common data
ecut   6.0
nband  5
occopt 7    # include metallic occupation function with a small smearing
tsmear 0.04

# The kpoint grid is minimalistic to keep the calculation manageable.
# Use a centered grid for the kpoints
ngkpt        8 8 8 
kptopt       3
nshiftk      1
shiftk       0.0 0.0 0.0

# DATASET 1 : make ground state wavefunctions and density
tolwfr1  1.0d-14
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       # Change default
kptopt1  1       # Use symmetries to produce GS-WFK

# Phonon calculation with 4x4x4
qpt2      0.00000000E+00  0.00000000E+00  0.00000000E+00
qpt3      2.50000000E-01  0.00000000E+00  0.00000000E+00
qpt4      5.00000000E-01  0.00000000E+00  0.00000000E+00
qpt5      2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt6      5.00000000E-01  2.50000000E-01  0.00000000E+00
qpt7     -2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt8      5.00000000E-01  5.00000000E-01  0.00000000E+00
qpt9     -2.50000000E-01  5.00000000E-01  2.50000000E-01

# general data for all phonon calculations:
nqpt    1        # 1 qpoint at a time
getwfk  1        # all other datasets get WFK from DS1
prtwf   0
rfatpol 1 1      # all atoms are perturbed
rfdir   1 1 1    # all directions of perturbation
rfphon  1
tolvrs  1e-7

# Geometry
acell 3*7.5
rprim
  0.0 0.5 0.5
  0.5 0.0 0.5
  0.5 0.5 0.0

natom  1
typat  1
xred   0.00 0.00 0.00
ntypat 1
znucl  13

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al-psval.psp8"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t85.in, t86.in, t87.in, t88.in, t89.in
#%% [files]
#%% files_to_test = 
#%%   t85.out, tolnlines= 50, tolabs=3.000e-02, tolrel=6.000e-03, fld_options= -easy
#%% [shell]
#%% post_commands =
#%%  ww_cp t85o_DS1_WFK t88o_DS20_WFK;
#%%  ww_cp t85o_DS1_DEN t89o_DS20_DEN;
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors = M. Giantomassi 
#%% keywords = NC, DFPT, EPH
#%% description = 
#%%   Preparatory run for E-PH calculations.
#%%   The sequence of datasets makes the ground states and
#%%   all of the independent perturbations of the single Al atom 
#%%   for the irreducible qpoints in a 4x4x4 grid.
#%%   Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)
#%%<END TEST_INFO>