# 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"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t21.out, 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.
#%%<END TEST_INFO>