Oh, I was wrong!You are right! For the z-direction, it is not accepltable for increasing the dimension. A 3*3*1 supercell is reasonable.
Yes, "core" charge in a sphere. But, with RMT=1.9, core charge leaks out! (in WIEN2k-12). Why? Thank you so much Dr. Blaha I attempt to a presice calculation, from scratch. Then, if a problem was occurred, I ask my questions. The best for you From: Peter Blaha <pbl...@theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, November 3, 2014 7:03 PM Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ? > 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
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