mirror of https://github.com/abinit/abinit.git
55 lines
1.9 KiB
Plaintext
55 lines
1.9 KiB
Plaintext
#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.abi, t31.abi
|
|
#%% [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>
|