The DDE file contains information about the logarithmic derivatives of the AE (i.e. exact) wave functions
(11.6) |
Core Pot L = .00000 -.34032data 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 -.34032information about the factorized Kleinman-Bylander or ultrasoft pseudopotential is printed after the lines
KBPotential L = 4.00000 .00000A program for plotting the data points exists. This program is called
drawddeand 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.