#### This is a GGA+U calculation for NiO.
###########################################

# === SCF cycle options
nstep 40  tolvrs 1.d-8
ecut 10. pawecutdg 20.
diemix 0.9 iscf 17 npulayit 5

# === This is antiferro
nsppol 1  nspden 2

# === Structure and cell
natom 4 ntypat 2 typat 1 1 2 2
spinat 0 0 1  0 0  -1  0 0 0  0 0  0
znucl  28.0 8.0
xred 0 0 0
    0.0 0.0 0.5
    0.5 0.5 0.25
    0.5 0.5 0.75
acell   3*7.92
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1.0 1.0 0.0
chksymbreak 0
nband  30
occopt 7 tsmear 5.0d-3

# === K-points and syms
kptrlatt 2 0 0 0 2 0 0 0 2
nsym 0

# === DFT+U options

usepawu  1          # Activate PAW+U
lpawu   2 -1        # Applied on d electrons of Nickel
upawu  0.30   0.0   # Value of U parameter
jpawu  0.0350 0.0   # Value of J parameter
dmatpuopt  1   # choose expression of the density matrix

usedmatpu 10        # An initial density matrix is given (below)
                    # and kept constant during 10 SCF steps

dmatpawu            # The initial density matrix
                    # Be careful of the dimensions:
                    #  * +U is applied on d electrons: 5x5 matrixes are required
                    #  * max(nsppol,nspinor)=1: only 1 matrix per atom is required
                    #  * +U is applied for 2 (nickel) atoms
     # Ni atom 1 (spin up only, spin-down deduced by antiferro symmetry)
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000
     # Ni atom 2 (spin up only, spin-down deduced by antiferro symmetry)
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000

# === Other options
prtdensph 1  ratsph 2*2.3 ! Printing of local magnetic moment

 pp_dirpath "$ABI_PSPDIR"
 pseudos "28ni.paw, 8o.2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t37.out, tolnlines = 9, tolabs = 5.410e-02, tolrel = 3.500e-02, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, DFTU
#%% description = 
#%%   Simple test for DFT+U features.
#%%   2 Ni and 2 O atoms in an fcc supercell.
#%%   The cut-offs are unrealistic.
#%%   The aim of this test is to verify:
#%%   * Antiferromagnetism and PAW+U
#%%   * Use of an initial and constant density matrix during the first SCF iterations
#%% topics = DFT+U
#%%<END TEST_INFO>