#   C in diamond structure; 2x2x2 FCC special point grid; low ecut.

ndtset 2


#Dataset 1 : ground state density
nqpt1       0
ieig2rf1    0
smdelta1    0
rfphon1     0
getwfk1     0          # Use GS wave functions from dataset1

nqpt        1
ieig2rf     1
elph2_imagden      0.1 eV
#elph2_imagden 0.0  # This is to reproduce results that established the correctness of the Fan+DDW
#                     by comparision with finite-differences
bdeigrf     8
smdelta     1
getwfk      1          # Use GS wave functions from dataset1
kptopt      3          # Need full k-point set for finite-Q response
rfphon      1          # Do phonon response
rfatpol     1 2        # Treat displacements of all atoms
rfdir       1 1 1      # Do all directions (symmetry will be used)

#Dataset 2-5 : phonon frequencies and band corrections 
qpt2   0.0 0.0 0.0

#Size-dependent parameters
 acell 3*6.65
 rprim   0 .5 .5  .5 0 .5  .5 .5 0

 natom  2 
 typat  1 1  
 xred 3*0.00d0 3*0.25d0

 nband 8

 ngkpt 2 2 2
 nshiftk 4
 shiftk 0.0 0.0 0.0
        0.0 0.5 0.5
        0.5 0.0 0.5
        0.5 0.5 0.0

# Miscellaneous
 ntypat  1
 znucl 6
 diemac 6.0d0
 ecut 15
#ecut 20 # This is to reproduce results that established the correctness of the Fan+DDW
#                     by comparison with finite-differences
 enunit 2
 nstep 30
 nsym 1
 tolwfr 1.0d-16
 paral_kgb 0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4, 10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% files_to_test  = t59_MPI1.out,          tolnlines=    3,   tolabs=  1.1e-6,      tolrel= 3.0e-4
#%% [NCPU_2]
#%% files_to_test  = t59_MPI2.out,          tolnlines=    3,   tolabs=  1.1e-6,      tolrel= 3.0e-4
#%% [NCPU_4]
#%% files_to_test  = t59_MPI4.out,          tolnlines=    3,   tolabs=  2.0e-6,      tolrel= 3.0e-4
#%% [NCPU_10]
#%% files_to_test  = t59_MPI10.out,          tolnlines=    9,   tolabs=  2.0e-6,      tolrel= 3.0e-4
#%% [extra_info]
#%% keywords = NC, DFPT, EPH_OLD
#%% authors = Unknown
#%% description = 
#%%   Calculation of the electron-phonon band structure renormalisation for Diamond,
#%%   due to the phonon at the Gamma point.
#%%   The computation with ecut=20 Ha and elph2_imagden 0.0 gives 24.482 meV for the
#%%   HOMO shift at Gamma, while the finite-difference of phonon frequencies
#%%   gives 28.975 meV, in excellent agreement with frozen-phonon changes of HOMO eigenenergy.
#%%   The difference is due to the Non-Site-Diagonal Debye-Waller contribution, that
#%%   was explicitly obtained by a finite-difference approach.
#%%<END TEST_INFO>