#################################################################
# Automatic test for ABINIT:                                    #
#    Test of constrained DFT in the PAW case, non-spin polarized#
#    BCC iron, nonmagnetic  GGA, PAW                    XG 2020 #
#################################################################

  ndtset 3

! Spin variables
  nsppol 1

! Constrained calculation for charge, assymmetric
  constraint_kind1  0 0
  constraint_kind2  0 10
  constraint_kind3  10 10

  magcon_lambda     0.5
  chrgat            1.68 1.80

#########################
# Common input parameters
  ! Unit cell
    acell   3*5.42
    ntypat 2  natom 2  typat 1 2
    znucl 2*26
    xred    0   0   0
            0.5 0.5 0.5
    chkprim 0

  ! K-points and occupations
    kptopt 1
    ngkpt 4 4 4   ! 6 6 6 is more realistic
    nshiftk 1
    shiftk 1/2 1/2 1/2
    occopt 7
    tsmear  0.008
    nband 24

  ! Definition of the spheres
    ratsph 2*2.1
    ratsm 0.05

  ! Convergence parameters
    iscf 7
    ecut 10   ! 12 is more realistic
    pawecutdg 30.
    tolvrs 1.d-9
    nstep 50
    nstep2 25  # For portability reasons


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.paw, 26fe.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t01.out, tolnlines = 18, tolabs = 80.0, tolrel = 0.4, fld_options= -ridiculous;
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, ConstrainedDFT
#%% description = 
#%%   BCC iron, nonmagnetic, GGA, PAW. 
#%%   Test constrained DFT in non magnetic case.
#%% topics = PAW, ConstrainedDFT
#%%<END TEST_INFO>