#Driver

surf  1  # build the Bader surface
crit  2  # determine the critical points
atom  1  # The basin of attraction of atom 1 will be examined
gpsurf 1  # output for GNUplot
irho  1   # drives the integration of the Bader charge

#Parameter

# nsa 2  #  one might gain a bit of cpu time
# nsb 2  #  by using these values, smaller than the default
# nsc 2

inpt 50      # This value is suitable
ntheta 5     # This value is much too small
nphi 5       # This value is much too small
thetamax   1.57079632679  # These two variables define an octant
phimax   1.57079632679    #
atrad  1.7
radstp 0.03
ratmin 1.0
maxatd 8.0   # The starting atoms within this distance are sufficient
maxcpd 5.0
lgrad2 1.0d-4  # Such loose criteria are needed to catch all the CPs.
lstep2 1.0d-4  #


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = aim
#%% test_chain = t56.in, t57.in
#%% [files]
#%% files_to_test = t57.out, tolnlines= 12, tolabs=  3.000e-04, tolrel=  1.000e+00, fld_options=-easy
#%% psp_files=DensityCore_pw/08-O.8.fc, DensityCore_pw/12-Mg.8.fc 
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC
#%% description =
#%%   MgO FCC crystal, Bader analysis. Examine the Oxygen atom only. 
#%%   Determine correctly 18 bonding critical points,
#%%   24 ring critical points, and 8 cage critical points.
#%%   (In agreement with Euler's relation : #BCP-#RCP+#CCP=2)
#%%   The bonding critical points are quite accurate,
#%%   while for the ring critical points, the criteria
#%%   defined by the input variables lstep and lgrad are not fulfilled
#%%   for all the CP. The coordinates are rather inaccurate.
#%%   In particular, the symmetry between RCP is broken.
#%%   This is seen the most clearly at the level of the
#%%   laplacian eigenvalues. This breaking of symmetry
#%%   naturally originates from the fact that the FFT grid
#%%   is not symmetric (the lattice was chosen primitive FCC), 
#%%   so that the finite elements used for the
#%%   interpolation are also not symmetric.
#%%   This cannot be improved by just tuning the numerical
#%%   parameters. Instead, one should consider the Bader
#%%   analysis in a FCC conventional cell, instead of the
#%%   primitive one.
#%%   Get 2 core electrons, 7.6796 valence electrons.
#%%   The nucleus charge is +8. The Oxygen atom-in-molecule
#%%   has a net charge of -1.6796.
#%% topics = Bader
#%%<END TEST_INFO>