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13.8 DDE file

 

The DDE file contains information about the logarithmic derivatives of the AE (i.e. exact) wavefunctions

and the pseudowavefunctions. The DDE file is written by the fourpot3 program. The first line contains a comment, the second line the number of energies tex2html_wrap_inline5259 for which the logarithmic derivatives were calculated. After the line

Core Pot   L  =         .00000   -.34032
tex2html_wrap_inline5261 data pairs follow. The first control line ("Core Pot ...") contains the l-quantum number and the reference energy in Rydberg. The first value of each data pair, following the control line, supplies the energy, the second value the logarithmic derivative of the AE l-wavefunction. Information about the non-separable pseudopotential follows after the line
Potential  L  =         .00000   -.34032
information about the factorized Kleinman-Bylander or ultrasoft pseudopotential is printed after the lines
KBPotential  L  =      4.00000    .00000
A program for plotting the data points exists. This program is called
drawdde
and requires erlgraph. No support for erlgraph will be given by our institute so do not ask for support. If you want to make plots you can copy the program and change it to use your own plot routines.



MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999