NO2: Contour Plots using Densf and Cntrs
Sample directory: adf/Cntrs_NO2/
This example illustrates using the utility programs cntrs and densf. See the Utilities document for details.
$ADFBIN/adf << eor title NO2 atoms N 0 0 0 O 1.009356 0 0.464189 O -1.009356 0 0.464189 end Basis Type DZ Core Small End unrestricted charge 0 1 endinput eor
After the normal ADF calculation on NO2 has been completed, the utility program densf is executed to generate a TAPE41 file with user-specified items evaluated in a regular, user-specified grid.
The TAPE21 on which densf operates must be present as a local file with name TAPE21.
$ADFBIN/densf << eor density scf ortho frag fitdensity scf ortho frag orbitals scf alpha a1 1 2 a2 1 b1 2 beta a2 1 b1 1 2 b2 1 end coulpot frag ortho scf grid -7.5 -7.5 0.0 51 51 1.0 0.0 0.0 15.00 0.0 1.0 0.0 15.00 end end input eor
The charge density values in the grid are requested for all available types of density: exact and fitted, for the initial (sum-of-fragments), intermediate (orthogonalized fragments, see the ADF User's Guide) and final (SCF) situation.
Several SCF molecular orbitals are computed by specifying their indices in the energy-ordered list (a separate list for each symmetry subspecies).
The coulomb potentials (again: for sum-of-fragments, orthogonalized fragments, and SCF) are generated.
The grid is defined by an 'origin', the numbers of points in all independent grid directions and the direction vectors with the total grid size in each direction separately.
Since there are only two 'numbers-of-points' (51 each) a 2-dimensional grid is generated. 1D and 3D grids are also possible. See the Utilities document for a more detailed survey of the available options.
The result of the densf run is a file tape41 (binary, KF). This contains all computed data. tape41 can be used by cntrs to generate plot data.
$ADFBIN/cntrs << eor scan 0.02 0.05 0.10 0.2 0.5 0.0 -.02 -.05 -.10 -.2 -.5 end dash 0.2 file cont.d SCF%Density_A SCF%Density_B endinput eor
In this example eleven (11) scan values are defined to draw contours for, with a dash length of 0.2 bohr.
An ascii file cont.d will be opened by cntrs on which the specified items (SCF-densities for spin-up and spin-down) will be combined (by default: simply added) into one quantity.
For this quantity the contour lines that correspond to the specified scan values are stored. See the Utilities document for precise specifications and options.
gnuplot << eor set term dumb 100 80 set output "outplot" plot "cont.d" using 1:2 with lines eor cat outplot
The public domain software gnuplot (not included in the adf package) is applied here to display the result from cntrs. The resulting picture on your screen (if you have gnuplot available) looks like
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