# Crystalline aluminum : computation of the total energy
#
# Determination of the surface energy of aluminum :
# convergence with respect to the number of vacuum layers.

ndtset 2

#Definition of the unit cell
acell  3*7.5593333886E+00 # Lattice parameters of bulk aluminum
rprim1 0.5 -0.5  0.0
       0.5  0.5  0.0
       0.0  0.0  2.5
rprim2 0.5 -0.5  0.0
       0.5  0.5  0.0
       0.0  0.0  3.0

#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
pp_dirpath "$ABI_PSPDIR"       # This is the path to the directory were
                               # pseudopotentials for tests are stored
pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8"
                               # Name and location of the pseudopotential

#Definition of the atoms
natom 3           # Three atoms per cell: three aluminum layers and some vacuum
typat 3*1         # These atoms are of type 1, that is, Aluminum
xcart
3*0.0                # Triplet giving the CARTESIAN coordinates of atom 1.
0.0  2*3.7796666943  # Triplet giving the CARTESIAN coordinates of atom 2.
2*0.0  7.5593333886  # Triplet giving the CARTESIAN coordinates of atom 3.

#Definition of the planewave basis set
ecut  6.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grids
ngkpt  4 4 1
nshiftk 2
shiftk  0.5 0.0 0.0
        0.0 0.5 0.0

#Definition of the SCF procedure
nstep 6          # Maximal number of SCF cycles
toldff 5.0d-5

#Definition of occupation numbers
occopt 4
tsmear 0.04

#The relaxation
ionmov 2
tolmxf 5.0d-4
ntime 10

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tbase4_6.abo, tolnlines=  0, tolabs=  1.010e-06, tolrel=  3.000e-04, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%%   Crystalline aluminum : computation of the total energy
#%%
#%%   Determination of the surface energy of aluminum :
#%%   convergence with respect to the number of vacuum layers.
#%%<END TEST_INFO>
