# Bulk jellium : computation of the total energy
# (the agreement of the energies per particle with analytically calculated
# values using the Teter-Pade functional form can be even better with a better
# kpoint sampling...)

jellslab 1

#Definition of occupation numbers
nband 9   occopt 4   tsmear 0.01

#Definition of the datasets:
# three tested Wigner-Seitz radii: 1.5, 2 (aluminum), 4
#ndtset 3
ndtset 1
#acell1  3*5.5358   ngkpt1 3*16  slabwsrad1 1.5   slabzbeg1 0.0   slabzend1  5.5358
acell1  3*5.5358   ngkpt1 3*8  slabwsrad1 1.5   slabzbeg1 0.0   slabzend1  5.5358
#acell2  3*7.3811   ngkpt2 3*12  slabwsrad2 2.0   slabzbeg2 0.0   slabzend2  7.3811
#acell3 3*14.7622   ngkpt3 3*6   slabwsrad3 4.0   slabzbeg3 0.0   slabzend3 14.7622

#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
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 10          # 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)
prtden 0   prtwf 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "dummy_atom"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t56.abo, tolnlines = 0, tolabs = 0.0e+00, tolrel = 0.0e+00
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = S. Caravati
#%% keywords =
#%% description =
#%%   Bulk jellium (the slab fills up the entire cell): computation of the total
#%%   energy. Tested 3 Wigner-Seitz radii: 1.5, 2 (~aluminum), 4. For each
#%%   Wigner-Seitz radius the energy per particle agrees with that analytically
#%%   calculated using the Teter-Pade functional form.
#%%   The number of k points has been much reduced, for the purpose of the automatic testing.
#%%<END TEST_INFO>