mirror of https://github.com/abinit/abinit.git
73 lines
2.7 KiB
Plaintext
73 lines
2.7 KiB
Plaintext
#Driver
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atom 2 # The basin of attraction of the Magnesium atom will be examined
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crit 2 # determine the critical points
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surf 1 # build the Bader surface
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gpsurf 1 # output for GNUplot
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irho 1 # drives the integration of the Bader charge
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#Parameter
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# nsa 2 # one might gain a bit of cpu time
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# nsb 2 # by using these values, smaller than the default
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# nsc 2
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inpt 50 # This value is suitable
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ntheta 8 # This value is much too small
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nphi 4 # This value is much too small
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thetamax 3.14159265358 # These two variables define a quadrant
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phimax 1.57079632679 #
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maxatd 10.9
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maxcpd 8.0
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lgrad2 1.0d-4
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lstep2 1.0d-4
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = aim
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#%% exclude_builders = ubu_intel_16.0_openmp, bob_gnu_13.2_openmp
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#%% test_chain = t32.abi, t33.abi, t34.abi
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#%% [files]
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#%% files_to_test =
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#%% t34.out, tolnlines = 19, tolabs = 4.000e-03, tolrel = 4.000e-03, fld_options = -medium
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#%% psp_files = DensityCore_pw/08-O.8.fc, DensityCore_pw/12-Mg.8.fc
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% MgO molecule, Bader analysis.
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#%% Examine the Magnesium atom only.
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#%% This is a pathological case for the currently
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#%% implemented algorithm : the Bader volume is not convex !
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#%% Determine correctly 6 bonding critical points,
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#%% but only finds 4 ring critical points, and not even
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#%% one cage critical point !
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#%% (Euler's relation #BCP-#RCP+#CCP=2 is fulfilled, but
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#%% the number of RCP or CCP is not right)
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#%% Despite that fact that the critical points are not
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#%% all found, one can proceed with the other steps of the
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#%% Bader approach : the CP are only used to get an estimation
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#%% of the minimal and maximal radii of the Bader surface !
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#%% Get 9.8533 core electrons, 1.3388 valence electrons,
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#%% for a total of 11.1922 electrons.
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#%% The nucleus charge is +12. The Magnesium atom-in-molecule
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#%% has a net charge of -0.8078 .
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#%% Comparing with case 33, one sees that the charge neutrality
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#%% is violated at the level of 0.0035 electron charge.
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#%% This is quite good, but a bit lucky. For a better
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#%% charge neutrality, one has to integrate better on the
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#%% angles phi and theta (increase nphi and ntheta), and also to
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#%% increase the ecut of the preliminary abinit run.
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#%% In any case, with the pathology of the Mg Bader volume (being
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#%% not convex), one will miss some charge. It should
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#%% be pretty small, and might even be neglected for all practical
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#%% purposes (the Bader analysis is just a trend analysis, anyhow)
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#%% Nevertheless, in this particular
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#%% case of the MgO molecule, there is a fundamental limit of this
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#%% algorithm...
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#%% topics = Bader
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#%%<END TEST_INFO>
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