# 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
 chksymbreak 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"

#%%<BEGIN TEST_INFO>
#%% [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
#%%<END TEST_INFO>