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

# this file concerns simple cubic Titanium, for test purposes (symmetry operations
#  do not need to worry about conventional vs primitive unit cells)


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

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

#  as is the kinetic energy cutoff
ecut 4.0

#  use a non-shifted grid for the kpoints
nshiftk 1
shiftk 0.0 0.0 0.

# slightly random cell parameters, estimated from hcp Ti bulk interatomic distances
acell 3*2.9508  Angstr
angdeg 90 90 90  # cubic cell
nband 5
nbdbuf 1
nline 8

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

natom 1
typat 1
xred
0.00 0.00 0.00
ntypat 1
znucl 22  # Titanium

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/22ti.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t09.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = CIF
#%% description = 
#%%   Print out CIF file for simple cubic Ti crystal, for reference purposes (conventional = primitive unit cell for symmetry ops)
#%%<END TEST_INFO>