#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 #
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [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=o.fc, mg.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
#%%