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

! At present, only test the collinear case, still with nspinor 2 .
! This is to keep the number of k points sufficiently low ...
  ndtset 1   

! Spin variables
  nspinor 2    nspden 4   nsppol 1
  pawspnorb 0   ! Suppress the spin-orbit coupling, in order to reproduce exactly the collinear results when the constraints are collinear.

! Third dataset is constrained calculation for magnetic moment, assymmetric
  constraint_kind   1 1
  spinat            0 0 2.25     0 0 2.30
  magcon_lambda     0.05

! Constrained calculation for non-collinear magnetic moment direction, assymmetric
! constraint_kind   2 2
! spinat5           0.5  0 2.25     0 0 2.30

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

  ! K-points and occupations
    kptopt 4
    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 42

  ! Definition of the spheres
    ratsph 2*2.1
    ratsm 0.05

  ! Convergence parameters
    iscf 7
    ecut 7   ! 12 is more realistic
    pawecutdg 30.
    tolvrs 1.d-9
    nstep 50


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t03.out, tolnlines = 2, tolabs = 1.1e-06, tolrel = 1.1e-04
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, ConstrainedDFT
#%% description = 
#%%   BCC iron, ferromagnetic, GGA, PAW. 
#%%   Test constrained DFT in the PAW + non-collinear spin case (still collinear constraint, to start with).
#%%   At present the test does not work with the constraints on the charge.
#%% topics = PAW, ConstrainedDFT
#%%<END TEST_INFO>