#### This is a GGA+U calculation for NiO.
# Test of prtdos=3 and pawfatbnd=2
###########################################

# === SCF cycle options
nstep 40  tolvrs 1.d-10
ecut 10. pawecutdg 20.
diemix 0.9 iscf 17 npulayit 5
ndtset 2

# === 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
nband  30
occopt 7 tsmear 5.0d-3

# === K-points and syms
kptopt1 1
kptrlatt1 2 0 0 0 2 0 0 0 2
chksymbreak 0
nsym1 0
prtdos1 3

# === Print partial DOS
pawprtdos1 2
natsph1 4
iatsph1 1 2 3 4

# === The band structure with fatbands.
iscf2    -2
getden2  -1
kptopt2  -3
nband2   30
ndivk2   5 5 5

kptbounds2  0.0  0.0  0.0
            0.5  0.0  0.0
            0.0  0.5  0.5
            1.0  1.0  1.0
tolwfr2  1.0d-12

pawfatbnd2 2
natsph2 4
iatsph2 1 2 3 4


# === 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

usedmatpu1 10        # An initial density matrix is given (below)
                    # and kept constant during 10 SCF steps

dmatpawu1            # 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 = 
#%%   t20.out,                                tolnlines = 9, tolabs = 5.410e-02, tolrel = 4.000e-02, fld_options = -easy;
#%%   t20o_DS2_FATBANDS_at0001_Ni_is1_l2_m+0, tolnlines = 5, tolabs = 1.001e-04, tolrel = 1.100e-03, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = B. Amadon
#%% keywords = PAW, DFTU
#%% description = 
#%%   NiO antiferromagnetic. Test of prtfatbnd==2
#%%   2 Ni and 2 O atoms in an fcc supercell.
#%%   The cut-offs are unrealistic.
#%%   The aim of this test is to verify:
#%%   * Computation of band structure in PAW+U
#%%   * Calculation of partial DOS (diffs of partial DOS is not done)
#%%   * Calculation of Fatbands (diff of a fatband file is done)
#%% topics = PAW, DFT+U, ElecBandStructure
#%%<END TEST_INFO>