# Single Ni atom

ndtset 4

# First dataset : no atomic potential shifts
natvshift1  0

# Other datasets : turn on the atomic potential shifts for d levels
natvshift   5

# Second dataset : shifts of d levels
atvshift2   10*0.05             # global shift of all d levels
atvshift3   5*0.05 5*0          # shift of spin-up d levels
atvshift4   0 0 0.05 0 0  5*0   # shift of spin-up m=0 d level

# Common data
acell 10 10.001 10.002  # This is to break the cubic symmetry, otherwise the shifts are symmetrized
diemac 1.0d0
diemix 1.0d0
ecut 12
getwfk -1
  kptopt 0
occopt 0
occ 4*1 6*5/6    # Avoid SCF problems by equal occupancies of relevant orbitals
    4*1 6*5/6
pawecutdg 24
natom 1
nline 6
nsppol 2
nspden 2
nstep 40
ntypat 1
rprim  1 0 0
       0 1 0
       0 0 1
tolwfr 1.0d-14
typat 1
usepawu 1
dmatpuopt  1   # choose expression of the density matrix
lpawu 2
xred 3*0
znucl 28

 pp_dirpath "$ABI_PSPDIR"
 pseudos "28ni.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t14.out, tolnlines = 9, tolabs = 1.010e-05, tolrel = 1.100e-03
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, DFTU 
#%% description = 
#%%   Ni atom in a big box.
#%%   Test the use of the atvshift variable :
#%%   change the potential of the d orbitals.
#%% topics = DFT+U, crystal
#%%<END TEST_INFO>