# Nickel ferromagnetic fcc structure for testing ecut convergence

#  ndtset 7    # Uncomment this line to reproduce the results of the tutorial
   ndtset 1    # Comment this line to reproduce the results of the tutorial

   acell: 3*3.5150 angstrom
   acell+  3*0.0025 angstrom

     ecut 15.
pawecutdg 40.
   ecutsm 0.5

  nstep   50
 tolvrs   1.0d-12
 occopt   7
 tsmear   0.0075

 ntypat   1
  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   12

  nsppol  2
  spinat  0. 0. 4.
 
  ngkpt   8 8 8
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

 fftalg 112

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
##%% exclude_builders = .*_intel_19.1_bdir.*
#%% [files]
#%% files_to_test = 
#%%   tpaw2_2.abo, tolnlines= 15, tolabs=  1.8e-3,    tolrel=  3.0e-1, fld_options=-easy
#%% output_file = "tpaw2_2.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>