# Real space computation, testing suite, H atom
# Basis is plane-waves.
#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldfe 1.0d-8 # Tolerence on difference of energy
iscf 2 # simple mixing on potential
#SCF preconditioner
iprcel 0 # use diemix diemac et consorts
diemac 3.0 # value for molecules in empty boxes
diemix 0.4 # mixing
# Force no symetries
nsym 1
symrel 1 0 0 0 1 0 0 0 1
#Definition of the unit cell
acell 3*5
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
natom 1
nband 2
#Hartree solver
icoulomb 1 # Use Poisson solver
# We verify that the solver can handle acell not cubic (but
# still orthogonal) and that the three directions are equivalent.
ndtset 7
acell1 3*5
acell2 5 5 5.5
acell3 5 5 6
acell4 5 5.5 5
acell5 5 6 5
acell6 5.5 5 5
acell7 6 5 5
optforces 0 # Don't compute the forces inside the SCF loop
#Definition of the k-point grid
ngkpt 1 1 1
nshiftk 1
shiftk 0. 0. 0.
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 1 # The keyword "znucl" refers to the atomic number
#Definition of the atoms
typat 1 # All possible atoms are type 1.
xred 0.5 0.5 0.5
# chkprim 0
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 50 # This cut-off is too low for real calculations
# but for the test, it is OK.
# Avoid print densities, wavefunctions and eigenvalues
prteig 0
prtden 0
prtwf 0
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosGTH_pwteter/01h.pspgth"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t21.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords =
#%% description =
#%% H in isolated boundary conditions (plane waves, NC).
#%% Similar to t20.in but check that non cubic boxs can be used with equivalent x, y and z directions.
#%%