next up previous contents index
Next: General recommendations for the Up: The pseudopotential generation package Previous: FOUROUT file   Contents   Index


DDE file

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

$\displaystyle x^{\rm AE}_{l\epsilon}(r) = \frac{{\rm d}\phi^{\rm AE}_{l\epsilon...
...{l\epsilon}(r) = \frac{{\rm d}}{{\rm d}r} {\rm ln}\phi^{\rm AE}_{l\epsilon}(r),$ (11.6)

and the pseudo wave functions. The DDE file is written by the fourpot3 program. The first line contains a comment, the second line the number of energies $ N_{\rm E}$ for which the logarithmic derivatives were calculated. After the line
Core Pot   L  =         .00000   -.34032
$ N_{\rm E}+1$ 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 wave function. 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.


next up previous contents index
Next: General recommendations for the Up: The pseudopotential generation package Previous: FOUROUT file   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at