# Test the diagonalisation scheme with wavelets.

#Definition of the SCF procedure
nstep 2          # unrealistic value, only used for tests
nnsclo 4         # Not too bad value, raise it to 10 maximum.
tolwfr 1.0d-6    # Tolerence on gradient norm, physical value
nwfshist 0       # Wavefunction SD
iscf 17          # Pulay mixing on density.

# Force symetries
nsym 1
symrel   1  0  0   0  1  0   0  0  1

#Definition of the unit cell
acell 25 25 25
rprim
1. 0. 0.
0. 1. 0.
0. 0. 1.

# Bands and occupation
tsmear 1e-3
diemix 0.95
strprecon 2
nband 11
occopt 3        #Fermi-Dirac distribution

# WVL
usewvl 1
wvl_bigdft_comp 1 #to follow the BigDFT workflow
wvl_hgrid 0.45
wvl_crmult 5
wvl_frmult 9
wvl_nprccg 6
icoulomb 1        # Free boundary conditions
optforces 0       # Don't compute the forces inside the SCF loop
optstress 0       # Don't compute stress (required for wavelets)


#Definition of the k-point grid 
ngkpt  1  1  1
nshiftk 1
shiftk  0. 0. 0.
istwfk 1

#Definition of the atom types
ntypat 2
znucl 22 11

#Definition of the atoms
natom 2
typat 1 2

#Geometric positions
xcart
 -3.53352226917663159E-01  0.0 0.0
  4.35335222691766521E+00  0.0 0.0

#Exchange-correlation functional
ixc 11             # PBE

#Definition of the planewave basis set
ecut  5

# Input/output
prtden 0     # Don't print the density
prtwf 0      # Don't output the wave-functions


 pp_dirpath "$ABI_PSPDIR"
 pseudos "22ti.12.khgh, PseudosHGH_pwteter/11na.1.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t14.out, tolnlines = 2, tolabs = 1.0e-4, tolrel = 1.0e-4
#%% extra_inputs = t14i_OCCUP
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = Hypothetical NaTi molecule. Test the diagonalisation scheme with wavelets
#%% topics = Wavelets
#%%<END TEST_INFO>