<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_1_1415031188436_2680">Oh, I was wrong!</div><div id="yui_3_16_0_1_1415031188436_2681" dir="ltr">You are right! For the z-direction, it is not accepltable for increasing the dimension. A 3*3*1 supercell is reasonable.<br></div><div id="yui_3_16_0_1_1415031188436_2683" dir="ltr"><br></div><div id="yui_3_16_0_1_1415031188436_2684" dir="ltr">Yes, "core" charge in a sphere. But, with RMT=1.9, core charge leaks out! (in WIEN2k-12). Why?<br></div><div id="yui_3_16_0_1_1415031188436_3205" dir="ltr"><br></div><div id="yui_3_16_0_1_1415031188436_3204" dir="ltr">Thank you so much Dr. Blaha</div><div id="yui_3_16_0_1_1415031188436_3203" dir="ltr"><br></div><div id="yui_3_16_0_1_1415031188436_3095" dir="ltr">I attempt to a presice calculation, from scratch. Then, if a problem was occurred, I ask my questions.</div><div id="yui_3_16_0_1_1415031188436_3201" dir="ltr"><br></div><div id="yui_3_16_0_1_1415031188436_3202" dir="ltr">The best for you</div><div id="yui_3_16_0_1_1415031188436_2673"><span></span></div><br> <div id="yui_3_16_0_1_1415031188436_2688" style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div id="yui_3_16_0_1_1415031188436_2687" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_1_1415031188436_2686" dir="ltr"> <hr id="yui_3_16_0_1_1415031188436_2685" size="1"> <font id="yui_3_16_0_1_1415031188436_2689" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, November 3, 2014 7:03 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?<br> </font> </div> <div id="yui_3_16_0_1_1415031188436_2690" class="y_msg_container"><br>> 1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate<br clear="none">> Zn K edge in the sheet of ZnO, *in a different process*. I constructed<br clear="none">> ZnO sheet with increasing the lattice parameter in the z-direction and<br clear="none">> relaxing it.<br clear="none"><br clear="none">But why would you do this in such a large unit cell ??<br clear="none"><br clear="none">><br clear="none">> 2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.)<br clear="none">> lead to leak out the valence charge. With a 2.2 a.u. RMT, this is<br clear="none">> rectified. Therefore, in order to prevent the overlapping of atomic<br clear="none">> spheres, I have to decrease the RMT of O atoms.<br clear="none"><br clear="none">a "valence" charge always leaks out. And a core charge of Zn does not <br clear="none">leak out with 1.9 bohr.<br clear="none"><br clear="none">><br clear="none">> 3. By means of the energy parameter -1.3 for 3d electrons of Zn atom,<br clear="none">> the scf iterations show a high fluctuation in charge density for ZnO<br clear="none">> *sheet*, bot no in the case of ZnO *bulk*.<br clear="none">><br clear="none">> Does only an increase in RMT of O atoms rectify the problem in the Zn K<br clear="none">> edge in *sheet* structure?<br clear="none"><br clear="none">In a supercell with many atoms there is naturally a much larger freedom <br clear="none">to distribute charge between the different non-equivalent atoms and such <br clear="none">fluctuations happen.<br clear="none"><br clear="none">-- <br clear="none">Peter Blaha<br clear="none">Inst.Materials Chemistry<br clear="none">TU Vienna<br clear="none">Getreidemarkt 9<br clear="none">A-1060 Vienna<br clear="none">Austria<br clear="none">+43-1-5880115671<div class="qtdSeparateBR"><br><br></div><div class="yqt7336662084" id="yqtfd46388"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br><br></div> </div> </div> </div></body></html>