# LiF Very rough 2x2x2 q-point grid; low ecut.
 ndtset 7

 #mixprec 1
 boxcutmin 1.7
 timopt -1
 prtphdos 0
 
 ecut 35.0
 nband 10
 tolvrs 1e-12
 #nstep 150

 nbdbuf 4

 # Kpoints
 ngkpt 4 4 4
 nshiftk 1
 shiftk 0 0 0
 kptopt 3

########################################
# Dataset 1 (GS run to get WFK0 and DEN)
########################################
 tolwfr1   1e-20
 # Cancel default values
 # nband1 10
 getwfk1   0
 nqpt1     0
 rfphon1   0
 kptopt1   1
 prtpot1   1     # Important: we need the GS POT file to use the Sternheimer trick in the e-ph self-energy

##################################################
# Dataset 2 (NSCF run to get WFK with empty states
##################################################
 getden2  1
 getwfk2  0
 iscf2   -2
 nband2   28
 nbdbuf2  8
 tolwfr2  1e-16
 # Cancel default values
 nqpt2     0
 rfphon2   0
 kptopt2   1

 qpt3 0.00000000E+00  0.00000000E+00  0.00000000E+00
 rfelfd3 2
 rfphon3 0
 #rfdir3 1 1 1
 tolwfr3  1e-16
 iscf3 -3

#############################################
# Dataset 4-5-6: DFPT runs on a 2x2x2 q-mesh
#############################################
 getwfk     1
 nqpt       1

 rfphon     1 
 rfatpol    1 2 
 rfdir      1 1 1

 #rfdir 1 0 0
 #rfatpol 1 1
 #rfphon 1

 rfelfd4 3
 getddk4 3

 # 2x2x2 Q-mesh
 qpt4 0.00000000E+00  0.00000000E+00  0.00000000E+00
 qpt5 5.00000000E-01  0.00000000E+00  0.00000000E+00
 qpt6 5.00000000E-01  5.00000000E-01  0.00000000E+00

#############################################
# Dataset 7: 
# Use GS WFK file on (4,4,4) k-mesh to interpolate band energies on a 8x8x8 k-mesh (sigma_ngkpt)
# with star-functions. Find pockets specified by sigma_erange and
# produce KERANGE netcdf file with info on the k-points in the pockets
#############################################
optdriver7 8
wfk_task7 "wfk_kpts_erange"
getwfk7 1
# Define fine k-mesh for interpolation
sigma_ngkpt7   8 8 8 
sigma_nshiftk7 1
sigma_shiftk7 0 0 0
einterp7 1 5 0 0           # Parameters for star-function interpolation
sigma_erange7 0.2 0.2 eV   # Select kpts in fine mesh within this energy window.

# Cancel default values
nqpt7     0 
rfphon7   0 
kptopt7   1
#nband7   7

############################################################################################
#                                         STRUCTURE
############################################################################################
 acell    1.0    1.0    1.0
 xred
    0.0000000000    0.0000000000    0.0000000000
    0.5000000000    0.5000000000    0.5000000000
 rprim
    0.0000000000    3.8515039575    3.8515039575
    3.8515039575    0.0000000000    3.8515039575
    3.8515039575    3.8515039575    0.0000000000
 typat 1 2
 natom 2
 ntypat 2
 znucl 3 9

 pp_dirpath "$ABI_PSPDIR"
 pseudos "03-Li.psp, 09-F.psp"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t57.in, t58.in, t59.in, t60.in, t61.in
#%% [files]
#%% files_to_test = 
#%%   t57.out, tolnlines = 180, tolabs = 1.1e-3, tolrel = 1.1;
#%%   t57o_DS7_KERANGE, tolnlines = 0, tolabs = 1.1e-6, tolrel = 1.0e-4
#%% [paral_info]
#%% max_nprocs = 10
#%% [shell]
#%% post_commands = 
#%%  ww_cp t57o_DS2_WFK t60o_DS20_WFK;
#%%  ww_cp t57o_DS2_WFK t61o_DS20_WFK;
#%%  ww_cp t57o_DS1_DEN t61o_DS20_DEN;
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description = 
#%%   Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements.
#%%<END TEST_INFO>