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# Crystalline aluminum : computation of the total energy
#
# Determination of the surface energy of aluminum :
# convergence with respect to the number of vacuum layers.
ndtset 3
#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
rprim3 0.5 -0.5 0.0
0.5 0.5 0.0
0.0 0.0 3.5
natom1 3 # Three atoms per cell: three aluminum layers and some vacuum
natom2 4 # Four atoms per cell: four aluminum layers and some vacuum
natom3 5 # Five atoms per cell: five aluminum layers and some vacuum
#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
typat 1 1 1 1 1 # All possible atoms are type 1.
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.
0.0 3.7796666943 11.3390000829 # Triplet giving the CARTESIAN coordinates of atom 4.
2*0.0 15.1186667772 # Triplet giving the CARTESIAN coordinates of atom 5.
chksymtnons 0 # Some of the non-symmorphic vectors are unconvential, but this is harmless in a ground-state calculation.
#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
#SCF preconditioner
iprcel 45
#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 10 # 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_7.abo, tolnlines= 41, tolabs=1.001e-02, tolrel=0.03, 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>
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