#################################################################
# Automatic test for ABINIT:                                    #
# Preliminary step for test v5#39 (macro_uj)                    #
#                       and v5#40 (testirdden)                  #
#                                                               #
# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
#################################################################
#Unit cell
      acell  3*5.42
    chkprim  0                  # 0: do not check if uc primitive
      rprim  1.00 0.00 0.00
             0.00 1.00 0.00
             0.00 0.00 1.00

#Spin polarization
      nsppol  2                    #1 unpolarized / 2 polarized
      spinat  0 0  2.843062
              0 0  2.843062


#Definition of the atom types
     ntypat  1
      znucl  26

#Definition of the atoms
      natom  2
      typat  2*1               # atomic types
       xred
             0.0 0.0 0.0
             0.5 0.5 0.5
       ecut  8                   # Energy cutoff
  pawecutdg  20                  # pawecutdg > 2*ecut
      nband  25                  # Fe_2 minband=17

#Definition of the SCF procedure
      nstep  15                  # max  number SCF cycles
      tolvrs 10d-12

#Definition of the k-point grid
     kptopt  1                    # 1:  automatic generation of k points
      ngkpt  3 3 3                # n x n x n
    nshiftk  1
     shiftk  0.5 0.5 0.5

#Smearing
     occopt  4
     tsmear  0.05 eV

#DFT+U
    usepawu  1                    # 1 at lim dble cnt / 2 rnd m fld dle cnt
      lpawu  2                    # ang moments corrrected

#Save disk space & Miscelaneous
     prteig  0
     prtden  1                    # This is the default value    

#PAW atomic data
     outdata_prefix = "tudet_1.o"

     pp_dirpath "$ABI_PSPDIR"
     pseudos "Pseudodojo_paw_pbe_standard/Fe.xml"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tudet_1.abi, tudet_2.abi, tudet_3.abi
#%% [files]
#%% files_to_test = 
#%%   tudet_1.abo, tolnlines=  2, tolabs=  7.000e-09, tolrel=  1.7e-09
#%% output_file = "tudet_1.abo"
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, DFTU
#%% description = 
#%%   Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009
#%%   Preliminary step for test v5#39 (macro_uj)  and v5#40 (testirdden)
#%%<END TEST_INFO>
