# Input for PAW1 tutorial
# Diamond at experimental volume
# =======================================

#Output of the total DOS
 prtdos 1

#Output of the projected DOS (with PAW contribs)
# prtdos 3  pawprtdos 1
# natsph 1 iatsph 1 ratsph 1.51


#Cell and atoms definition
 acell 3*3.567 angstrom
 rprim 0.0 1/2 1/2
       1/2 0.0 1/2
       1/2 1/2 0.0
 ntypat 1  natom 2  typat 2*1
 xred 0.0 0.0 0.0
      1/4 1/4 1/4
 znucl 6  nband 6

#Basis definitions
 ecut 12.
 ecutsm 0.5
 pawecutdg 24.

#SCF cycle parameters
 tolwfr 1.0d-12 nbdbuf 2  #nbdbuf:does not take care of empty bands
 nstep 10

#K-points and sym
 nsym 0       
 occopt 7  tsmear 0.005
 ngkpt 10 10 10
 nshiftk 4
 shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#I/O parameters
 prtwf 0 prtden 0 prteig 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "C.LDA_PW-JTH.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
##%% exclude_builders = .*_intel_19.1_bdir.*
#%% [files]
#%% files_to_test = 
#%%   tpaw1_4.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options = -easy
#%% output_file = "tpaw1_4.abo"
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description = 
#%%   Input for PAW1 tutorial
#%%   Diamond at experimental volume
#%%<END TEST_INFO>