# Fe LDA+U
# Tests various usepawu (>0 and <0)

#OPTIONS AND DATASETS
prtvol 3
pawprtvol -3
nline 12
tolvrs 1.0d-15
chksymbreak 0

ndtset 8

nstep1 21
nstep2 21

nstep3 31
nstep4 31

nstep5 33
nstep6 33

nstep7 31
nstep8 31

optdcmagpawu1 1
optdcmagpawu2 1
optdcmagpawu3 1
optdcmagpawu4 1

optdcmagpawu5 3
optdcmagpawu6 3
optdcmagpawu7 3
optdcmagpawu8 3

usepawu1  1 
usepawu2 -1 
usepawu3  4 
usepawu4 -4 

usepawu5  1 
usepawu6 -1 
usepawu7  4 
usepawu8 -4 

# SPIN 
nsppol  1
nspinor 2
nspden  4
spinat 1.0 1.0 1.0

# CONVERGENCE PARAM
ecut 14
pawecutdg  30
nband  24
occopt 7
tsmear 1600 K

# PHYSICAL DATA
natom 1 ntypat  1 typat  1  
znucl  26.0 
xred  0.d0   0.d0   0.d0

#Definition of the unit cell
acell   3*5.42
rprim     -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5

# POINTSK 
kptopt 3  
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0

# DFT+U
dmatpuopt 2
lpawu   2
upawu  6.0000 eV
jpawu  1.0000 eV

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t78.abo, tolnlines = 23, tolabs = 1.100e-04, tolrel = 2.000e-03, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = L. Baguet
#%% keywords = PAW, DFTU
#%% description =
#%%  Tests various usepawu on Fe. usepaw=X should give the same result than usepawu=-X.
#%% topics = DFT+U
#%%<END TEST_INFO>