# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow. 
# The "#" symbol indicate the beginning of a comment : the remaining
# of the line will be skipped.

# Fe normal bcc structure for test of a ferromagnetic calculation
# The first dataset is without magnetization for comparison

 ndtset 2

# Magnetism: spin related quantities (only second dataset)
 spinat2   0.0 0.0 4.0
 nsppol2   2

# cutoff, k-points: 
   ecut   18.0
  ngkpt   4 4 4
nshiftk   1
 shiftk   0.5 0.5 0.5

# SCF:
  nstep   50
 tolvrs   1.0d-10

# Crystal cell definition:
  natom   1
 ntypat   1
 znucl    26
  typat   1
   xred   0.0  0.0  0.0

  acell   3*5.42
  rprim   -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5

# Electron occupation:
 occopt   3
  nband   10
 tsmear   0.01

# printing:
 prtdos   1
 prtden   1


# Pseudo:
 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Fe.psp8"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tspin_1.abo, tolnlines=  1, tolabs=  1.010e-09, tolrel=  2.000e-06
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC
#%% description = 
#%%  Fe normal bcc structure for test of a ferromagnetic calculation
#%%  The first dataset is without magnetization for comparison
#%%<END TEST_INFO>
