# =======================================
# Input for PAW1 tutorial
# Diamond: etotal vs acell curve around equilibrium
# =======================================

#Datasets: etotal vs acell
ndtset 7   acell: 3*3.515 angstrom  acell+ 3*0.005 angstrom

#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 20.
 ecutsm 0.5
 pawecutdg 50.

#SCF cycle parameters
 tolvrs 1.0d-10
 nstep 10

#K-points and sym
 nsym 0       
 occopt 1
 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 1 prtden 0 prteig 0
 getwfk -1

 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_5.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options = -easy
#%% output_file = "tpaw1_5.abo"
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description = 
#%%   Input for PAW1 tutorial
#%%   Diamond: etotal vs acell curve around equilibrium
#%%<END TEST_INFO>