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Kleinman-Bylanderization

Copy the VPS file into the directory with the kbconv executable. You also have to have a file there called kb.dat, which tells the kbconv code which l-quantum number to take as local, and which ones as nonlocal. General advice: Pick the highest l-quantum number channel as local, but be careful that it has a valid component, i.e. that you have generated a d potential if you declare it as the local part. Then run kbconv. Check the file kb.out for ghost state existance data. If there is a ghost state, the code will print out a warning in big fat letters, saying something like

WARNING GHOST STATE WILL BE PRESENT!!!!!!
WARNING: GHOST STATE MAY BE DUE TO NON-EIGENVALUE
Now rename the files PSEUDOPOT.DAT and PSEUDOPOT.ASC.DAT into the right file names, e.g.:
As_POT.DAT      (for input to the plane wave code on the local machine)
As_POT.DAT.asc  (for transportation  to other machines)



Bernd Pfrommer
Thu Oct 10 18:58:29 PDT 1996