#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     #
maxatd   14.0   # Important to include enough starting atoms,
                # in this system with quite large separations between atoms


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = aim
#%% test_chain = t30.in, t31.in
#%% [files]
#%% files_to_test = 
#%%   t31.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% psp_files = DensityCore_pw/12-Mg.8.fc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Simple cubic lattice of Mg atoms, Bader analysis.
#%%   Determine correctly 6 bonding critical points,
#%%   12 ring critical points, and 8 cage critical points.
#%%   (In agreement with Euler's relation : #BCP-#RCP+#CCP=2)
#%%   The positions are very accurate (and fully coherent with symmetries).
#%%   The eigenvalues of laplacian also fulfill the requirements
#%%   symmetry.
#%%   Bader charge is 12.0357, while it should be
#%%   exactly 12 (10 core electrons and 2 valence electrons).
#%%   The error is mostly due to
#%%   insufficient angular sampling (only 5 theta and 5 phi
#%%   in an octant). Going to (10,10) gives 11.9928,
#%%   and (20,20) gives 11.9980. But in the latter case,
#%%   the CPU time required is multiplied by about
#%%   10 when compared to the present setting.
#%% topics = Bader
#%%<END TEST_INFO>