# Bulk jellium : computation of the total energy
# (the agreement of the energies per particle with analytically calculated
# values using the Teter-Pade functional form can be even better with a better
# kpoint sampling...)
jellslab 1
#Definition of occupation numbers
nband 9 occopt 4 tsmear 0.01
#Definition of the datasets:
# three tested Wigner-Seitz radii: 1.5, 2 (aluminum), 4
#ndtset 3
ndtset 1
#acell1 3*5.5358 ngkpt1 3*16 slabwsrad1 1.5 slabzbeg1 0.0 slabzend1 5.5358
acell1 3*5.5358 ngkpt1 3*8 slabwsrad1 1.5 slabzbeg1 0.0 slabzend1 5.5358
#acell2 3*7.3811 ngkpt2 3*12 slabwsrad2 2.0 slabzbeg2 0.0 slabzend2 7.3811
#acell3 3*14.7622 ngkpt3 3*6 slabwsrad3 4.0 slabzbeg3 0.0 slabzend3 14.7622
#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
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 10 # 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)
prtden 0 prtwf 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 =
#%% t56.out, tolnlines = 0, tolabs = 2.994e-13, tolrel = 1.001e+00
#%% psp_files = dummy_atom
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = S. Caravati
#%% keywords =
#%% description =
#%% Bulk jellium (the slab fills up the entire cell): computation of the total
#%% energy. Tested 3 Wigner-Seitz radii: 1.5, 2 (~aluminum), 4. For each
#%% Wigner-Seitz radius the energy per particle agrees with that analytically
#%% calculated using the Teter-Pade functional form.
#%% The number of k points has been much reduced, for the purpose of the automatic testing.
#%%