# Nickel ferromagnetic fcc structure for testing ecut convergence

#  ndtset 8    # Uncomment this line to recover the results for the tutorial
   ndtset 1    # Comment this line to recover the results for the tutorial

   ecut:  8.
   ecut+  2.

pawecutdg 40.

  nstep   50
 tolvrs   1.0d-9
 occopt   7
 tsmear   0.0075

 ntypat   1
  acell   3*3.52 angstrom
  rprim   0.0 1/2 1/2
          1/2 0.0 1/2
          1/2 1/2 0.0
  natom   1
  typat   1
   xred   0.0  0.0  0.0
  znucl   28
  nband   14

  nsppol  2
  spinat  0. 0. 4.
 
  ngkpt   6 6 6
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
 
 getwfk -1
 prteig 0 prtden 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Ni.GGA-PBE-paw.bloechl.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% exclude_builders = .*_intel_19.1_bdir.*
#%% [files]
#%% files_to_test = 
#%%   tpaw2_1.abo, tolnlines=  6, tolabs=  1.1e-4,    tolrel=  2.0e-3, fld_options=-medium
#%% output_file = "tpaw2_1.abo"
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description =  Nickel ferromagnetic fcc structure for testing ecut convergence
#%%<END TEST_INFO>