# Fe in GGAU with usepawu=4
# Test done in comparison to [[cite:Chen2016a]]

#OPTIONS AND DATASETS
ndtset 1
prtvol 3
pawprtvol -3
iscf 3 
nstep 10
tolvrs 1.0d-10
chksymbreak 0


# CONVERGENCE PARAM
ecut 14
pawecutdg  30
nband  12
occopt 7
tsmear 1600 K


# PHYSICAL DATA
natom 1 ntypat  1 typat  1  
znucl  26.0 
xred  0.d0   0.d0   0.d0
rprim   1.0  0.0 0.0
        0.5  0.5 0.5
        0.0  0.0 1.0
acell  3*5.41

# POINTSK 
kptopt 1  
ngkpt 6 6 6
nshiftk 1
shiftk 1/2 1/2 1/2


# SPIN 
nsppol 2  
nspden 2 
spinat 0.0 0.0 4.0

# DFT+U
usepawu    4
dmatpuopt 2
lpawu   2
upawu  6.0000 eV
jpawu  0.0000 eV

usedmatpu 8
dmatpawu
     0.74105    0.00000    0.00000    0.00000    0.00000
     0.00000    0.74105    0.00000    0.00000    0.00000
     0.00000    0.00000    0.85515    0.00000    0.00000
     0.00000    0.00000    0.00000    0.74105    0.00000
     0.00000    0.00000    0.00000    0.00000    0.85515

     0.49984    0.00000    0.00000    0.00000    0.00000
     0.00000    0.49984    0.00000    0.00000    0.00000
     0.00000    0.00000    0.15478    0.00000    0.00000
     0.00000    0.00000    0.00000    0.49984    0.00000
     0.00000    0.00000    0.00000    0.00000    0.15478


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.lda2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t35.out, tolnlines = 22, tolabs = 1.000e-06, tolrel = 5.000e-04
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = B. Amadon
#%% keywords = PAW, DFTU
#%% description =
#%%   Test to use usepawu=4
#%%   Test done in comparison to [[cite:Chen2016a]].
#%% topics = DFT+U
#%%<END TEST_INFO>