# print out crystallographic information file (CIF) from abinit data.
prtcif 1

# very low tolerance - we are only interested in geometry output for CIF
tolwfr 1.0d-4
prtwf 0

# underconverged k-point grid
ngkpt 2 2 2
kptopt 1

#  as is the kinetic energy cutoff
ecut 4.0

#  use a shifted grid for the kpoints
nshiftk 1
shiftk 0.0 0.0 0.5

# experimental cell parameters
acell 2*2.9508 4.6855  Angstr
angdeg 90 90 120  # hexagonal cell
nband 10
nbdbuf 2
nline 8

#  include metallic occupation function with a small smearing
occopt 7
tsmear 0.001

natom 2
typat 1 1
xred
0.00 0.00 0.00
1/3 2/3 1/2
ntypat 1
znucl 22  # Titanium

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t08.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
#%% psp_files = 22ti.pspnc
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = CIF 
#%% description = 
#%%   Print out CIF file for titanium bulk crystal prtcif variable. Hexagonal close packed Ti unit cell
#%%<END TEST_INFO>
