# Thin jellium slab: computation of the total energy
# Slabs + vacuum (50 / 50 )
#Definition of occupation numbers
nband 8 occopt 4 tsmear 0.01
#Definition of the datasets:
# tested Wigner-Seitz radius: 4
jellslab 1
slabwsrad 4.0
slabzbeg 0.0000
slabzend 14.7622
acell 14.7622 14.7622 29.5244
ngkpt 2 2 2 #The number of k points is too small, but OK for testing
#Definition of the atoms
ntypat 1 # There is only one type of atom
znucl 0 # This is the dummy atom with Z=0 and a local pseudopotential
# equal to 0 everywhere, useful for clean jellium calculation
natom 1 typat 1 xcart 0.0 0.0 0.0
#Definition of the planewave basis set
ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the k-point grid: automatic generation
nshiftk 1 shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemix 0.7 diemac 7.0
prtwf 0 prtden 0
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t57.out, tolnlines = 0, tolabs = 3.280e-11, tolrel = 9.540e-13
#%% psp_files = dummy_atom
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = S. Caravati
#%% keywords =
#%% description =
#%% Jellium slab (50 jellium/ 50 vacuum) with Wigner-Seitz radius=4.
#%% Computation of the total energy
#%% The number of k points has been much reduced
#%%