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Logarithmic derivative of wave function

To check the transferability of generated pseudopotentials, a useful measure is to compare logarithmic derivatives of wave functions [16]. If the logarithmic derivative of pseudopotential is comparable to that by the all electron calculation through a wide range of energy, then the pseudopotential would possess a good transferability. In Fig. 4 shows the logarithmic derivatives in a carbon atom, indicating a good transferability of the pseudopotential. The keywords concerned to the calculations of the logarithmic derivative are as follows:

You can find details for these keyword in the section, Input file. In case of log.deri.RadF.calc=ON, calculated logarithmic derivatives are output in files *.ld#, where * is the file name that you specified by the keyword, System.Name, and # is the angular momentum number. If the fully relativistic calculation is performed as 'eq.type=dirac', the file name is *.ld%_#, where % runs 0 to 1 corresponding to $j=l+1/2$ and $j=l-1/2$, respectively.

Figure: Logarithmic derivatives of radial wave functions under the all electron potential, semi-local pseudopotential, and fully separable pseudopotential of a carbon atoms
\begin{figure}\begin{center}
\epsfig{file=fig4.eps,width=12cm} \end{center} \end{figure}


next up previous contents
Next: Ghost states Up: Generation of pseudopotential Previous: How the MBK scheme   Contents
2011-09-28