#
#  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.
#
ndtset 10

#
# DATASET 1 : make ground state wavefunctions and density
#
tolwfr1  1.0d-14
nqpt1    0         # remove default
getwfk1  0         # remove default
rfphon1  0         # remove default
prtwf1   1
kptopt1  1

#
#defaults for all phonon runs
#
prepgkk 1        # flag to calculate all perturbations for el-phon calculations
use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
nqpt 1           # 1 qpoint at a time
tolvrs 1.0d-8     # tolerance on 2DTE convergence: potential^(1) is what we need
getwfk 1         # all other DS get wf from DS1
prtwf 0
rfatpol 1 1      # all atoms are perturbed
rfdir 1 1 1      # all directions of perturbation
rfphon 1

qpt2   0.0 0.0 0.0
qpt3   1/2 0.0 0.0
qpt4   1/2 1/2 1/2

# DS6 get ddk
rfphon5   0             # no phonons here
rfelfd5   2             # Activate the calculation of the d/dk perturbation
qpt5      0.0 0.0 0.0   # This is a calculation at the Gamma point
iscf5    -3             # The d/dk perturbation must be treated non SC-ly
tolwfr5   1.0d-14       # Must use tolwfr for non-self-consistent calculations

# WF on full BZ
tolwfr6      1.0d-14
prtwf6       1
prtden6      1
getwfk6      1
nstep6       1
nline6       1
nqpt6        0
rfphon6      0

# Compute the GKK correctly (no jauge problem)
# This step is very quick as NSCF+nstep 1
qpt7         0.0 0.0 0.0
prtgkk7      1
iscf7       -2
tolwfr7      1.0d-14
nstep7       1
nline7       1
getwfk7      6
get1den7     2
qpt8         1/2 0.0 0.0
prtgkk8      1
iscf8       -2
tolwfr8      1.0d-14
nstep8       1
nline8       1
getwfk8      6
get1den8     3
qpt9        1/2 1/2 1/2
prtgkk9     1
iscf9      -2
tolwfr9     1.0d-14
nstep9      1
nline9      1
getwfk9     6
get1den9    4

# DS12 get the correct ddk
prtgkk10     1
rfphon10     0             # no phonons here
rfelfd10     2             # Activate the calculation of the d/dk perturbation
qpt10        0.0 0.0 0.0   # This is a calculation at the Gamma point
iscf10      -3             # The d/dk perturbation must be treated non SC-ly
tolwfr10     1.0d-14       # Must use tolwfr for non-self-consistent calculations
nstep10      1
nline10      1
getwfk10     6
get1den10    5


#  the kpoint grid is minimalistic to keep the calculation
#   manageable.
ngkpt 4 4 4
nshiftk 1
shiftk
0. 0. 0.
#1/3 1/3 1/2
#2/3 2/3 1/2


kptopt 3

#  as is the kinetic energy cutoff
ecut 4.0

#
#  Common data
#

acell 3*6.3840956994
rprim  -0.5  0.5  0.5   # BCC primitive vectors (to be scaled by acell)
        0.5 -0.5  0.5
        0.5  0.5 -0.5

nband 8
#nbdbuf 2
#nline 8

#  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 100
ntypat 1
znucl 3

#prtnest 1
#fermie_nest 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "03-Li.psp"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t90.in, t91.in, t92.in, t93.in, t94.in
#%% no_check = yes
#%% [files]
#%% files_to_test = 
####  The comparison of the output file has been disabled: this test
####  fails on several slaves due to a different number of SCF cycles
####  Finding the magic numbers that make the test pass everywhere is a tricky business.
####%% t90.out, tolnlines = 11, tolabs = 4.0e-3, tolrel = 1.1, fld_options =  -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = B. Xu
#%% keywords = NC, DFPT 
#%% description = 
#%%   Ground state and phonons of bcc Li
#%% topics = ElPhonInt
#%%<END TEST_INFO>