# Computation of the Fermi contact term at the atomic sites in \alpha-Sn
# Nonmetallic form of tin

prtfc 1 # requests Fermi contact at each nuclear site

#Definition of the unit cell

acell    3*12.262810608      # each primitive vector in rprim is scaled
                             # by its value in acell, to give internally
                             # cell vectors dimensioned as length in atomic units

# a-Sn has a cubic conventional cell, so the primitive cell 
# has 60 deg angles
rprim    0.000000000000000   0.500000000000000   0.500000000000000 
         0.500000000000000   0.000000000000000   0.500000000000000 
         0.500000000000000   0.500000000000000   0.000000000000000 

#Definition of the atom types and pseudopotentials
ntypat 1 # one types of atom
znucl 50 # atomic number of atoms, will be cross checked against pseudopotential files
           # here Tin (50) is the atom type
pp_dirpath "$ABI_PSPDIR" # pseudopotential directory
pseudos "Pseudodojo_paw_pbe_standard/Sn-sp.xml"

#Definition of the atoms
natom 2 # 2 atoms in the primitive unit cell
typat    1 1  # atoms listed as Sn Sn
# next are the atomic positions
# xred gives them in units of the cell translation vectors, as is commonly
# done in crystallography
xred     0.000000000000000   0.000000000000000   0.000000000000000 
         0.250000000000000   0.250000000000000   0.250000000000000 

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 15 # plane wave cutoff energy, always need to check convergence of ecut in real runs
pawecutdg 20 # cutoff energy for PAW fine grid
ngkpt 4 4 4  # Parameters of Monkhorst-Pack kpoint grid. Convergence should be checked for
             # this parameter as well.
nshiftk 4 # the default M-P shift of 1/2, 1/2, 1/2 breaks the symmetry of the
          # reciprocal lattice but these shifts preserve it. See the abinit
          # documentation for the shiftk input variable
shiftk
0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

#Parameters for the SCF procedure
nstep 10
tolvrs 1.0D-18

# suppress printing of density, wavefunctions, etc for this tutorial
prtden 0
prtwf 0
prteig 0

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tnuc_3.abo, tolnlines=  3, tolabs=  6.000e-10, tolrel=  3.000e-10
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%% topics = SmartSymm
#%%<END TEST_INFO>
