#CO2 in a box.
#Tests: 
#PAW implementation with wvl_bigdft_comp =0
#Test: density mixing within the DIIS.
#

#Variables for Wavelets
usewvl 1


#Wavelets basis set:
wvl_ngauss 1 10
wvl_frmult 1.0        #Use at least 8
wvl_crmult 3.0        #Too low, only for testing purposes
wvl_hgrid 0.4         #To low as well
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:
diemix   0.7
nstep    20
nnsclo   3

# Self-consistent run to get the density
tolvrs     1.00d-06

#semiconducting case:
nband 8             #important give only occupied bands
occopt 1

ixc 1
icoulomb 1 #isolated system

# CO2 in a box
acell      1.6500000000E+01  1.5500000000E+01  1.5500000000E+01 Bohr
rprim      1.00   0.00   0.00
           0.00   1.00   0.00
           0.00   0.00   1.00
natom      3
xred 5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
     3.6714652642E-01  5.0000000000E-01  5.0000000000E-01
     6.3285347358E-01  5.0000000000E-01  5.0000000000E-01
ntypat      2
typat      1 2 2 
znucl     6.00 8.00

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

 pp_dirpath "$ABI_PSPDIR"
 pseudos "C.atompaw.wvl, O.atompaw.wvl"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% max_nprocs = 10
#%% nprocs_to_test = 4, 10
#%% [NCPU_4]
#%% files_to_test = t02_MPI4.out,  tolnlines = 40, tolabs = 0.11, tolrel = 7.0e-2
#%% [NCPU_10]
#%% files_to_test = t02_MPI10.out, tolnlines = 40, tolabs = 0.11, tolrel = 7.0e-2
#%% [extra_info]
#%% authors = T. Rangel, M. Torrent
#%% keywords =  PAW, WVL
#%% description = CO2 in a box (PAW). ABINIT routines are used (wvl_bigdft_comp=0)
#%%   Test: DIIS, density mixing
#%% topics = Wavelets
#%%<END TEST_INFO>