#  H2 molecule

ndtset 2

#Dataset 1 : ground state density, relaxation
nqpt1       0
ieig2rf1    0
smdelta1    0
rfphon1     0
getwfk1     0          # Use GS wave functions from dataset1
ionmov1     2
ntime1      5
getxcart1   0
tolmxf1     1.0e-9


nqpt        1
ieig2rf     1
bdeigrf     2
smdelta     1
getxcart    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 : phonon frequencies and band corrections
qpt2   0.0 0.0 0.0

#Size-dependent parameters
 acell 15 2*10

 natom  2
 typat  1 1
 xcart    -0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 1, in Bohr
           0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 2, in Bohr

 nband 2

# Miscellaneous
 nkpt 1
 ngkpt 1 1 1
 shiftk 0.0 0.0 0.0
 ntypat  1
 znucl 1
 diemac 2.0d0
 ecut 20.00
 enunit 2
 nstep 10
 nsym 1
 tolwfr 1.0d-18


## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t68.in, t69.in
#%% [files]
#%% files_to_test = 
#%%   t68.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
#%% psp_files = HGH/1h.1.hgh
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   H2 molecule in a reasonably large box
#%%   Compute the Fan and Diagonal Debye-Waller corrections to the eigenenergies.
#%%<END TEST_INFO>
