# ================================================================
# NiO: 2 Ni and 2 O atoms in a fcc supercell
#
# Test of the preliminary PAW + DMFT loop in abinit
# (a DMFT calculation is not actually done here:
# the check is only that LDA is recovered through the DMFT loop).
# Low cut-off for test; too few k-points
# ================================================================

# === Datasets
ndtset 2
nsppol 2  nspden 2  nspinor 1  ! ferro-magnetic
fftalg 112  # Needed to preserve old behaviour

# === Structure and cell
natom 4 ntypat 2 typat 1 1 2 2
spinat 0 0 1   0 0 -1   0 0 0   0 0 0
znucl  28.0 8.0
xred 0 0 0
    0.0 0.0 0.5
    0.5 0.5 0.25
    0.5 0.5 0.75
acell   3*7.92
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1.0 1.0 0.0
chksymbreak 0
nband 28
occopt 7  tsmear 0.015

# === SCF cycle options
nstep 20  tolvrs 1.d-7
ecut 8. pawecutdg 10.
diemix 0.5

# === K-points and syms
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 2

# === DFT+U/LDA+DMFT options
usedmft1 0
usedmft2 1
dmftcheck2 -1
dmftbandi 1
dmftbandf 28
dmft_solv 2 # will not be used in practice here
# For historical purposes only, do not use outside of tests
dmft_occnd_imag 0
usepawu 0
lpawu   2 -1        # Applied on d electrons of Nickel
upawu  0.30   0.0   # Value of U parameter
jpawu  0.0350 0.0   # Value of J parameter
dmatpuopt 2
dmftqmc_l 10
dmftqmc_n 10

# === Other options
prtden 0  prteig 0  prtwf 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "28ni.paw, 8o.2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t07.out, tolnlines = 3, tolabs = 3.0e-6, tolrel = 3.0e-4, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = Unknown
#%% keywords = PAW, DMFT
#%% description = 
#%%   NiO with 4 atoms. Check of the modified self-consistent loop over electronic density for DMFT. This
#%%   calculation use LDA occupations for the test and is not running the DMFT part (dmftcheck2=-1).
#%%<END TEST_INFO>