# Ni2 molecule

ndtset 3

# 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 0 0 0.001 0 0  0 0 0.001 0 0 # shift of m=0 d level, first atom spin up/down
          0 0 0.001 0 0  0 0 0.001 0 0 # shift of m=0 d level, second atom spin up/down
atvshift3 0 0.001 0 0.001 0  0 0.001 0 0.001 0 # shift of m=1 and m=-1 d level, first atom spin up/down
          0 0.001 0 0.001 0  0 0.001 0 0.001 0 # shift of m=1 and m=-1 d level, second atom spin up/down

# Common data
acell 2*11 11
diemac 2.0d0
diemix 0.2d0
ecut 15
npulayit 3
getwfk -1
  kptopt 0
#pawecutdg 20
pawecutdg 40
occopt 7
tsmear 0.01
natom 2
nsppol 2
nspden 2
nstep 22
nstep2 10
nstep3 8
nsym 1
ntypat 1
rprim  1 0 0
       0 1 0
       0 0 1
toldfe 1.0d-8
typat 2*1
usepawu 1
dmatpuopt  1   # choose expression of the density matrix
lpawu 2
xcart   2*0  -2.1    2*0   2.1
znucl 28

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t15.out, tolnlines = 2, tolabs = 5.000e-01, tolrel = 4.000e-01, fld_options = -ridiculous
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, DFTU 
#%% description = 
#%%   Ni molecule in a big box.
#%%   Test the use of the atvshift variable
#%%   First dataset : no shift, the ten states number 9 to 18
#%%   come from the 3d atomic states, the state number 19 is a bonding 4s state.
#%%   States number 16 and 17 are degenerate 3d pi antibonding states (m=1 and -1).
#%%   State number 18 is a 3d sigma antibonding state (m=0).
#%%   Second dataset : add a 0.001 atomic shift to the m=0 potential. Most of the
#%%   levels change by less than 0.0002 (and their energy decrease), except state number
#%%   9 (a 3d sigma bonding state (m=0)), that goes from -0.24020 to -0.23982 (+0.0004)
#%%   and state number 18, that goes from -0.15439 to 0.15399 (+0.0004).
#%%   Third dataset : add a 0.001 atomic shift to the m=1 and m=-1 potentials.
#%%   All the levels are affected (likely the m=1 and -1 orbitals adjust, and cause modification
#%%   of the potential), but the states 10, 11, 16, and 17 increase their energy, while the
#%%   other state see their energy decrease.
#%%   Acting separately on the m=1 potential or the m=-1 cause (correctly) the breaking
#%%   of the degeneracy.
#%%   This test was not easy to make portable. The problem lies in the fact that when the density
#%%   becomes negative, due to Bragg oscillations, the xc kernel can be extremely large, and when
#%%   use for the prediction of the residual of the forces, the differences between machines
#%%   can be extremely large. IN order to see this effect, put ecut 7 and npulayit 7 (its default value).
#%% topics = DFT+U
#%%<END TEST_INFO>