# ================================================================
# Fe bcc structure (ferromagnetic metal)
#
# Test for Abinit: PAW spin-polarized + GGA
#                  Shape function for compensation charge Bessel
#                                 analytical and numerical
# Low cut-off for test
# ================================================================

# Datasets
   ndtset 2
   typat1 1  ! PAW dataset with numerical shape function
   typat2 2  ! PAW dataset with numerical shape function XML PAW data
  ntypat  2

# Unit cell
  acell   3*5.42
  rprim   -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5
  natom   1
   xred   0.0  0.0  0.0
  znucl   2*26
  nband   14
  nsppol  2
  spinat  0. 0. 4.

# K-points and symmmetries
 kptopt   1
  ngkpt   6 6 6
nshiftk   1
 shiftk   0.5 0.5 0.5
 occopt   7
 tsmear   0.008

# Self-consistent cycle
 toldfe   1.0d-10
  nstep   30

# Basis sets
   ecut   8.
pawecutdg 10.

# Miscelaneous
   prtwf1 1 getwfk2 1
   prtwf2 0
   prtden 0
   prteig 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.num.paw, Fe-paw-abinit.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t63.out, tolnlines =11, tolabs = 2.50e-07, tolrel = 4.0e-02
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = F. Jollet
#%% keywords = PAW
#%% description = Fe bcc structure (ferromagnetic metal), with numerical shape function with and without PAW XML data.
#%%<END TEST_INFO>