#O2 in a box.
#Tests: 
#NC implementation with wvl_bigdft_comp =0
#Test: density and potential mixing within the DIIS.
#Test parallelism as well.
#

ndtset 2

#Variables for Wavelets
usewvl 1

#Wavelets basis set:
wvl_ngauss 1 10
wvl_hgrid 0.4
wvl_frmult 1.0
wvl_crmult 3.0        #Rise it to converge
nsym  1
nscforder 14
wvl_nprccg 5

#
wvl_bigdft_comp 0      #Follow the ABINIT path

#Gamma point
nkpt 1
kpt 0.0 0.0 0.0
istwfk 1               #This is mandatory for WVLs

# Self-consistent run to get the density


#Variables to control convergency:
iscf1     17  # Density mixing
iscf2     7   # Potential mixing
diemix   0.4
nstep    20
nnsclo    4

# Self-consistent run to get the density
tolvrs     1.00d-8
amu 1.00

#semiconducting case:
nband 7             #important give only occupied bands
occopt 0
occ 2 2 2 2 2 1 1   #occupations must be given as well

ixc 1
icoulomb 1 #isolated system

# O2 in a box
acell   16.800000   14.400000   14.400000
rprim      1.00   0.00   0.00
           0.00   1.00   0.00
           0.00   0.00   1.00
natom      2
xcart  7.5567156896E+00  8.7000000000E+00  8.7000000000E+00
       9.8432843104E+00  8.7000000000E+00  8.7000000000E+00
ntypat      1
typat      1 1
znucl     8.00

#Minimal test: do not print WFK files etc..
chksymbreak 0
#optforces  0 
optstress 0
kptopt 0
prtden 0
prtwf 0
prteig 0

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files = PseudosGTH_pwteter/08o.pspgth
#%% files_to_test = t33.out, tolnlines = 3, tolabs = 1.000e-6, tolrel = 1.000e-7
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = T. Rangel
#%% keywords =  NC
#%% description = O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0)
#%%   Test: DIIS, potential/density mixing
#%% topics = Wavelets
#%%<END TEST_INFO>
