# 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 4 4 2
#Definition of the atoms
ntypat 1 znucl 11 # There is only one type of atom: Na
natom 1 typat 1 ndtset 3
xcart1 0.0 0.0 4.11628
xcart2 0.0 0.0 3.98398
xcart3 0.0 0.0 3.85168
#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
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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t59.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 11na.pspnc
#%% [paral_info]
#%% max_nprocs = 3
#%% [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 at the Na equilibrium distance from the
#%% jellium edge and two other ones, slightly farther and slightly closer.
#%% The total energies should indicate as more stable the equilibrium distance.
#%% The number of k points has been much reduced
#%%