# Thin jellium slab: computation of the total energy
# Slabs + vacuum (50 / 50 )

#Definition of occupation numbers
nband 8   occopt 4   tsmear 0.01

#Definition of the datasets:
# tested Wigner-Seitz radius: 4
jellslab  1
slabwsrad 4.0
slabzbeg  0.0000
slabzend 14.7622

acell 14.7622 14.7622 29.5244
ngkpt 2 2 2   #The number of k points is too small, but OK for testing

#Definition of the atoms
ntypat 1          # There is only one type of atom
znucl  0          # This is the dummy atom with Z=0 and a local pseudopotential
                  # equal to 0 everywhere, useful for clean jellium calculation
natom 1   typat 1   xcart  0.0 0.0 0.0

#Definition of the planewave basis set
ecut   5.0        # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the k-point grid: automatic generation
nshiftk 1    shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
diemix 0.7   diemac 7.0
prtwf 0   prtden 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "dummy_atom"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t57.out, tolnlines = 0, tolabs = 3.280e-11, tolrel = 9.540e-13
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = S. Caravati
#%% keywords = 
#%% description = 
#%%   Jellium slab (50 jellium/ 50 vacuum) with Wigner-Seitz radius=4.
#%%   Computation of the total energy
#%%   The number of k points has been much reduced
#%%<END TEST_INFO>