# _== Convergency and starting
# DATASET 1: LDA 
# DATASET 2: LDA+DMFT
ndtset 2
jdtset 1 2
prtvol    4
pawprtvol 3
getwfk -1

##### CONVERGENCE PARAMETERS
nstep1   30
nstep2   2
nline2 5
nnsclo2 5
ecut      16 # low cutoff !
pawecutdg 60
tolvrs 1.0d-12
nband     22
nbdbuf 4
occopt 3 tsmear 2000 K

##### PHYSICAL PARAMETERS
nspinor 2
nsppol  1
nspden  4
pawspnorb 1
natom 1 ntypat 1 typat 1
znucl  23.0 
# V Sr O*3
xred 0.00 0.00 0.00
acell   3*7.00 # not physical
pawovlp -1
rprim 0.5 0.5 0.0
      0.0 0.5 0.5
      0.5 0.0 0.5 

# == Points k and symetries
kptopt 4
kptrlatt 3 0 0 0 3 0 0 0 3 # insufficient nb of k-points.
nshiftk 4
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
usedmft2 1
dmftbandi 9 
dmftbandf 20 
dmft_nwlo 100
dmft_nwli 100000
dmft_iter 1
dmftcheck 0  
dmft_rslf 0
dmft_mxsf 0.7
dmft_dc 1

# == CTQMC
dmft_solv 8 # CTQMC
dmftqmc_l 20
dmftqmc_n 1.d6
dmftqmc_therm 10000
#dmftctqmc_gmove 0
dmft_charge_prec 1e-10


# == DFT+U
usepawu     1  #  For density matrix printout.
dmatpuopt  1   # The density matrix: the simplest expression.
lpawu  2 
upawu1  0.0  eV
upawu2  4.1   eV
f4of2_sla3    0.0 
jpawu2  0.5   eV

paral_kgb1 0
paral_kgb2 1
npkpt2 5
npband2 2
npfft2 1
bandpp2 11

 pp_dirpath "$ABI_PSPDIR"
 pseudos "23v.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t84.out, tolnlines =  3, tolabs =5.0e-1, tolrel = 5.0e-1, fld_options=-medium ;
#%% [paral_info]
#%% nprocs_to_test = 10
#%% max_nprocs = 10
#%% [NCPU_10]
#%% files_to_test =
#%%   t84_MPI10.out, tolnlines =  3, tolabs =5.0e-1, tolrel = 5.0e-1, fld_options=-medium ;
#%% [extra_info]
#%% authors = B. Amadon, T. Cavignac
#%% keywords = DMFT, CTQMC, FAILS_IFMPI
#%% description = DFT+DMFT for Vanadium using off diag CTQMC code with KGB parallelism
#%% topics = DMFT
#%%<END TEST_INFO>