1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K edge in the sheet of ZnO, *in a different process*. I constructed ZnO sheet with increasing the lattice parameter in the z-direction and relaxing it.
But why would you do this in such a large unit cell ??
2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.) lead to leak out the valence charge. With a 2.2 a.u. RMT, this is rectified. Therefore, in order to prevent the overlapping of atomic spheres, I have to decrease the RMT of O atoms.
a "valence" charge always leaks out. And a core charge of Zn does not leak out with 1.9 bohr.
3. By means of the energy parameter -1.3 for 3d electrons of Zn atom, the scf iterations show a high fluctuation in charge density for ZnO *sheet*, bot no in the case of ZnO *bulk*. Does only an increase in RMT of O atoms rectify the problem in the Zn K edge in *sheet* structure?
In a supercell with many atoms there is naturally a much larger freedom to distribute charge between the different non-equivalent atoms and such fluctuations happen.
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
