# Crystalline aluminum : computation of the total energy
#
# Determination of the STM density profile of aluminum :
# convergence with respect to the number of vacuum layers.
ndtset 3
#GD calculation
tolwfr1 1.0d-12
#Features needed for the STM charge density : negative bias, DS2, probe unoccupied states
getwfk2 1
prtstm2 1
stmbias2 -2.0 eV # Might have been given in Ha, but the eV units are more common
nstep2 1
tolwfr2 1.0d-6
#Features needed for the STM charge density : positive bias, DS3, probe occupied states
getwfk3 1
prtstm3 1
stmbias3 2.0 eV # Might have been given in Ha, but the eV units are more common
nstep3 1
tolwfr3 1.0d-6
#Definition of the unit cell
acell 3*7.50559090E+00 # Lattice parameters of bulk aluminum
rprim 0.5 -0.5 0.0
0.5 0.5 0.0
0.0 0.0 3.5
natom 5 # Five atoms per cell: five aluminum layers and some vacuum
#SCF preconditioner
iprcel 45
#Definition of occupation numbers
occopt 7
tsmear 0.02
nband 15
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 4 4 1
nshiftk 2
shiftk 0.5 0.0 0.0
0.0 0.5 0.0
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 13 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Aluminum
#Definition of the atoms
typat 1 1 1 1 1 # All possible atoms are type 1.
xcart 0.0000000000E+00 0.0000000000E+00 -1.9178364109E-01
0.0000000000E+00 3.7527954500E+00 3.6406305401E+00
0.0000000000E+00 0.0000000000E+00 7.5055909000E+00
0.0000000000E+00 3.7527954500E+00 1.1370551260E+01
0.0000000000E+00 0.0000000000E+00 1.5202965441E+01
chksymtnons 0
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 15 # Maximal number of SCF cycles
#Various entries
prtden 0 # Do not print density
pp_dirpath "$ABI_PSPDIR"
pseudos "13al.981214.fhi"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t46.out, tolnlines = 14, tolabs = 2.000e-09, tolrel = 1.000e-06, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% 5-atom Al slab, with three vacuum layers.
#%% First, converge the wavefunctions, then compute the
#%% STM charge density below and above the Fermi energy, within a 2eV range.
#%% topics = STM
#%%