# Thin jellium slab + adatom:
# computation of the total energy and force

#Definition of occupation numbers
nband 3   occopt 4   tsmear 0.01

# tested Wigner-Seitz radius: 2.56 (copper)
jellslab  1
slabwsrad 2.56
slabzbeg  7.4
slabzend 11.1

acell 7.4 7.4 22.2   ngkpt 12 12 4

#Definition of the atoms
ntypat 1   znucl 11        # There is only one type of atom: Na
natom 1   typat 1     xcart  0.0 0.0 3.98398

#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 30          # Maximal number of SCF cycles
toldff 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
ionmov 2   ntime 5
prtwf 0   prtden 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/11na.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t58.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 42
#%% [extra_info]
#%% authors = S. Caravati
#%% keywords = 
#%% description = 
#%%   Jellium thin slab with Wigner-Seitz radius=2.56 (~copper) + 1 Na adatom.
#%%   Computation of the total energy and force on the Na atom. Its position
#%%   with respect to the slab already is the equilibrium position so the
#%%   calculation should use only one optimization step.
#%%<END TEST_INFO>