# Crystalline aluminum
#
# A first step in the determination of the surface energy of aluminum :
# changing the orientation of the cell.

#Definition of the unit cell
acell 3*7.5593333886E+00 # Lattice parameters of bulk aluminum obtained
                         # in the previous calculation.
rprim  0.5 -0.5  0.0     # These values will define a cell with two atoms,
       0.5  0.5  0.0     # non-primitive, with a different orientation
       0.0  0.0  1.0     # than the primitive cell.
chkprim 0                # This input variable allows to use non-primitive unit
                         # cells. Please, do not use it in other cases,
                         # you might miss a primitive cell, faster to handle.

#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 2           # There are two atoms in this doubled cell
typat 2*1         # These atoms are of type 1, that is, Aluminum
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
0.0  0.0  0.0     # Triplet giving the REDUCED coordinate of atom 1.
0.5  0.5  0.5     # Triplet giving the REDUCED coordinate of atom 2.

#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 4
nshiftk 2
shiftk  0.5 0.0 0.5
        0.0 0.5 0.5

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-6     # This value is way too large for most realistic studies of materials

#Definition of occupation numbers
occopt 4
tsmear 0.04

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%    tbase4_4.abo, tolnlines=  7, tolabs=  2.008e-10, tolrel=  4.000e-06
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%%   Crystalline aluminum
#%%
#%%   A first step in the determination of the surface energy of aluminum :
#%%   changing the orientation of the cell.
#%% topics = UnitCell
#%%<END TEST_INFO>
