Dear Professor Blaha and Wien2k users, I have some questions about plotting electron density difference using lapw5. As far as I can see, the file case.sigma contains the contributions of only valence electrons of atoms, i.e. those explicitly specified in case.inst. Since the core electrons are not frozen during the SCF iteration, one can not really get the electron density difference from valence electron density, stored in case.clmval, and the atomic density overlap based on case.sigma. I tried to make some density difference plot, and I always see very large numbers around nuclei, which, I think, is due to the fact that core electron density in atoms and in solids are different. Am I correct? Maybe I have made some stupid mistakes? Thank you very much!
Best regards, Hong -- ------------------------------------------------------------------------- Dr Hong Jiang Theory Department + Phone: ++49-30-8413 4833 Fritz-Haber-Institut der MPG + Fax: ++49-30-8413 4701 Faradayweg 4-6 + E-mail: jiang at fhi-Berlin.mpg.de D-14195 Berlin,German + Homepage: w3.rz-berlin.mpg.de/~jiang
