# ---------------------------------------------------------------------------------------------------------
# fcc Gd.
# DMFT calculation with magnetism, Hubbard I and self-consistency over electronic density
# ---------------------------------------------------------------------------------------------------------
# -- DATASETS AND OPTIONS
ndtset 2
jdtset 1 2
prtvol 4
pawprtvol -1
getwfk -1

#CONVERGENCE PARAMETERS.
nstep1 30
nstep 2
tolvrs 1.0d-5
ecut 8
pawecutdg  12
occopt 3 tsmear 0.003675
nband  24

#PHYSICAL PARAMETERS.
nsppol 2
nspden 2
spinat 0 0 7
natom 1 ntypat  1 typat  1
znucl  64.0
xred  0   0   0
acell 3*7.4
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1/2 1/2 0.0

## K-POINTS
nshiftk 4
kptrlatt 1 0 0 0 1 0 0 0 1
shiftk 1/2 1/2 1/2
       1/2 0.0 0.0
       0.0 1/2 0.0
       0.0 0.0 1/2
istwfk 1

## == LDA+DMFT
usedmft1 0
usedmft 1
dmftbandi  1
dmftbandf 20
dmft_solv2 2
dmft_iter 1
dmft_nwli 20000
dmft_nwlo 32
dmftcheck 0
dmft_rslf 1
dmft_mxsf 0.3
# For historical purposes only, do not use outside of tests
dmft_occnd_imag 0

# DFT+U
usepawu    1
lpawu   3    # Hubbard  CORRECTION ON f-ORBITALS
upawu  0.23
jpawu  0.0000
dmatpuopt 1  # CHOOSE EXPRESSION OF THE DENSITY MATRIX.
usedmatpu1 10 # IMPOSE DENSITY MATRIX IN THE FIRST 10 STEPS
dmatpawu1 1.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 1.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 1.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 1.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 1.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 1.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 1.0

          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0
          0.0 0.0 0.0 0.0 0.0 0.0 0.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "64gd.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t47.out, tolnlines = 27, tolabs = 8.0e-5, tolrel = 2.0e-3, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = B. Amadon
#%% keywords = PAW, DMFT
#%% description = 
#%%   DMFT on Gd (f-orbitals) without spin-orbit coupling : compute occupations and energy.
#%% topics = DMFT
#%%<END TEST_INFO>