# _== Convergency and starting
# DATASET 1: LDA 
# DATASET 2: LDA+DMFT
ndtset 2
jdtset 1 2

use_yaml 1
getwfk -1
# nline1 7
# nnsclo1 7
# nline2 10
# nnsclo2 10

prtvol    4
pawprtvol 3

##### CONVERGENCE PARAMETERS
nstep1   30
nstep2   10
ecut      12 # low cutoff !
ngfft 32 32 32
ngfftdg 32 32 32
pawecutdg 20
tolvrs1 1.0d-7
toldfe2 1.0d-8
nband     32
nbdbuf    2
occopt 3 tsmear 1200 K

##### PHYSICAL PARAMETERS
natom 5 ntypat 3 typat 1 2 3 3 3
znucl  23.0 38.0 8.0
# V Sr O*3
xred 0.00 0.00 0.00
     0.50 0.50 0.50 
     0.50 0.00 0.00 
     0.00 0.50 0.00 
     0.00 0.00 0.50 
acell   3*7.2605
rprim 1.0 0.0 0.0    #Real space PRIMitive translations
      0.0 1.0 0.0
      0.0 0.0 1.0 

# == Points k and symetries
ngkpt   2 2 2    #K - PoinTs grid : Real space LATTice
nshiftk 2
shiftk 1/2 1/2 1/2
       0.0 0.0 0.0
istwfk *1

# == LDA+DMFT
usedmft1 0
usedmft2 1
dmftbandi 12 # t2g bands only
dmftbandf 23 # t2g bands only
dmft_nwlo 100
dmft_nwli 100000
dmft_iter 1
dmftcheck 0  
dmft_rslf 1
dmft_mxsf 0.7
dmft_dc 1
dmft_t2g 1   # special value for t2g only calculation.
dmftctqmc_gmove 0
dmftctqmc_order 50

dmft_solv 2 # H1
dmft_charge_prec 1e-10

# == DFT+U
usepawu     1  #  For density matrix printout.
dmatpuopt  1   # The density matrix: the simplest expression.
lpawu  2 -1 -1
upawu1  0.00  0.0  0.0  eV
f4of2_sla3  0.0  0.0  0.0 
upawu2  3.1333333333333333  0.0  0.0  eV
jpawu2  0.7583333333333333  0.0  0.0  eV

paral_kgb1 0
paral_kgb2 1
npkpt2 1
npband2 4
npfft2 1
bandpp2 8

 pp_dirpath "$ABI_PSPDIR"
 pseudos "23v.paw, 38sr.paw, 8o.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test =
#%%   t86_MPI4.out, use_yaml = yes, tolnlines = 4, tolabs = 2.0e-2, tolrel = 1.0, fld_options = -easy;
#%% [extra_info]
#%% authors = B. Amadon, T. Cavignac
#%% keywords = DMFT, FAILS_IFMPI
#%% description = DFT+DMFT for SrVO3 using Hubard I code with KGB parallelism
#%% topics = DMFT, parallelism
#%% [yaml_test]
#%% file = ./t86.yaml
#%%<END TEST_INFO>