# ----------------------------------------------------------------------------------
ndtset 2
jdtset 1 2
#jdtset 1 2 3 4
pawprtvol 3
getden -1 

#==================================================================================
############ Parameters common to all DATASETS
#==================================================================================
##### CONVERGENCE PARAMETERS
nstep     40   
nline     3          #Number of LINE minimisations
nnsclo    3          #Number of Non-Self Consistent LOops
ecut      12.0        # Maximal kinetic energy cut-off, in Hartree
pawecutdg 20.0        #(60)PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
tolwfr    1.0d-15
occopt    3          #OCCupation OPTion
tsmear    1200 K     #Temperature of SMEARing
#
##### 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  #vectors (X) of atom positions in REDuced coordinates
     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

ngkpt   4 4 4    #K - PoinTs grid : Real space LATTice
nshiftk 1        #No shif
shiftk  0.5 0.5 0.5
istwfk *1

#For all the dataset
nsym 1
nband 30

#==================================================================================
############ SECOND DATASET: Compute band structure with fatbands
#==================================================================================

getden2    1
nbandkss2  2
kssform2   3

pawfatbnd2  1


#Parameters (to uncomment) for bands structure 
iscf2      -2                                    
kptopt2     -4                           
ndivk2      18 20 20 28
kptbounds2  1/4 1/4 1/4 #R'
            0.0 0.0 0.0 #Gamma
            1/2 0.0 0.0 #X
            1/2 1/2 0.0 #M
            0.0 0.0 0.0 #Gamma

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_paw_pw_standard/V.xml, Pseudodojo_paw_pw_standard/Sr.xml, Pseudodojo_paw_pw_standard/O.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tucrpa_1.in
#%% [files]
#%% [shell] 
#%% [paral_info]
#%% max_nprocs = 24
#%% nprocs_to_test = 24
#%% [NCPU_24]
#%% files_to_test = tucrpa_1_MPI24.out, tolnlines = 3, tolabs = 4.0e-10, tolrel = 2.0e-02
#%% [extra_info]
#%% keywords = LDA, FATBANDS
#%% authors = B. Amadon
#%% description = For SrVO3, compute band structure
#%%<END TEST_INFO>