# C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.
 ndtset 6

 istwfk *1
 ecut 20
 ecutsm 0.5
 nband 8
 tolvrs 1.0e-10
 diemac 6.0d0

# Kpoints
 ngkpt    4 4 4
 nshiftk  1
 shiftk   0.0 0.0 0.0

########################################
# Dataset 1 (GS run to get WFK0 and DEN)
########################################
 tolwfr1   1e-20
 # Cancel default values
 getwfk1   0
 nqpt1     0
 rfphon1   0
 kptopt1   1

##################################################
# Dataset 2 (NSCF run to get WFK with empty states)
##################################################
 getden2  1
 getwfk2  0
 iscf2   -2
 nband2   12
 nbdbuf2  4
 tolwfr2  1e-16
 # Cancel default values
 nqpt2     0
 rfphon2   0
 kptopt2   1

##############################
# DFPT runs on a 2x2x2 q-mesh
#############################
 getwfk     1
 nqpt       1
 rfphon     1
 rfatpol    1 2
 rfdir      1 1 1
 kptopt     3

 # 2x2x2 Q-mesh
 qpt3 0.00000000E+00  0.00000000E+00  0.00000000E+00
 qpt4 5.00000000E-01  0.00000000E+00  0.00000000E+00
 qpt5 5.00000000E-01  5.00000000E-01  0.00000000E+00

##################################################
# Dataset 6 (NSCF run to get WFK with empty states with more k-points)
##################################################
 getden6  1
 getwfk6  0
 iscf6   -2
 nband6   12
 nbdbuf6  4
 tolwfr6  1e-16
 # Cancel default values
 nqpt6     0
 rfphon6   0
 kptopt6   1
 # Increase k density
 ngkpt6 8 8 8


# Structure 
 acell 3*6.70346805
 rprim 0 .5 .5 .5 0 .5 .5 .5 0
 natom 2
 typat 1 1
 xred 3*0.0 3*0.25
 ntypat  1
 znucl 6

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/6c.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t50.in, t51.in, t52.in, t53.in, t54.in, t55.in, t56.in
#%% [files]
#%% files_to_test = 
#%%   t50.out, tolnlines = 30, tolabs = 1.1e-3, tolrel = 1.1
#%% [paral_info]
#%% max_nprocs = 10
#%% [shell]
#%% post_commands = 
#%%  ww_mv t50o_DS2_WFK t53o_DS20_WFK; 
#%%  ww_cp t53o_DS20_WFK t54o_DS20_WFK; 
#%%  ww_cp t53o_DS20_WFK t55o_DS20_WFK; 
#%%  ww_cp t53o_DS20_WFK t56o_DS20_WFK; 
#%% [extra_info]
#%% authors = G. Brunin, M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description = 
#%%   Preparatory run for the calculation of the Fan-Migdal self-energy 
#%%   C in diamond structure. Very rough 2x2x2 q-point grid (3 qpoints); low ecut.
#%%<END TEST_INFO>