<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1512062361524_11879">Dear Pieper Sir,</div><div id="yui_3_16_0_ym19_1_1512062361524_11955"><br></div><div id="yui_3_16_0_ym19_1_1512062361524_11743">Thank you for detailed reply.</div><div id="yui_3_16_0_ym19_1_1512062361524_12038"><br></div><div id="yui_3_16_0_ym19_1_1512062361524_12039">Okay, I understood few things now.</div><div id="yui_3_16_0_ym19_1_1512062361524_12040" dir="ltr">But if we remove one atom from the super cell then how we can say that the defective cell is charge neutral? <br></div><div id="yui_3_16_0_ym19_1_1512062361524_11880"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_11907">I assume that I will be convinced from your next reply that "how a defective supercell is considered charge neutral (A^+2 from 2x2x2 cell of ABO3)".</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_12215"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14143">Now Please guide me how I can create fully charged A or B or oxygen vacancies defects in ABO3 system?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14178"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14254">Thank you in advance.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14255"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14256"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14257">Sincerely</div><div dir="ltr">Chin<br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14216"><br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14101"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512062361524_14306"><br></div><div id="yui_3_16_0_ym19_1_1512062361524_11875"><br></div><div id="yui_3_16_0_ym19_1_1512062361524_11742"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Thursday, 30 November 2017 6:26 PM, pieper <pieper@ifp.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">No, if you remove atoms in the case.struct file, you remove atoms, that <br clear="none">is neutral entities. Just don't play around with the entry Z for the <br clear="none">number of electrons (which you should not do if you are not sure what <br clear="none">you are doing). It defaults to the nuclear charge - use the w2w2b <br clear="none">interface and leave the entry empty in structgen, it will be filled in <br clear="none">automatically. You need not do anything special during initialization to <br clear="none">maintain charge neutrality.<br clear="none"><br clear="none">As for the second question, readjust your concept of valence to align <br clear="none">with how it is used within Wien2k. In a nutshell, distinction between <br clear="none">core and valence electrons in Wien2k is made by their binding energy to <br clear="none">a specific nuclear charge. If the binding energy is large enough, the <br clear="none">total charge density of the electron is to high accuracy within the <br clear="none">sphere of radius RMT around that nuclear charge - this is a core <br clear="none">electron. If this is not the case, its a valence electron. It is much <br clear="none">more difficult to be a core electron in Wien2k than it is in your <br clear="none">classical thinking of Ba2+ and O2-. Leave that distinction to the <br clear="none">program lstart during initialization. (There is a lot more, look into <br clear="none">the introductory section of the UG and continue reading from there).<br clear="none"><br clear="none">If you want to calculate defect structures, start from the perfect <br clear="none">structure. Perhaps begin with examples that come with the <br clear="none">Wien2k-package. After a successful scf run inspect the file case.scf. <br clear="none">Search (grep) for<br clear="none">:NEC<br clear="none">You will find two numbers, the total number of charges, nuclear and <br clear="none">electrons. They should be equal within the accuracy lstart uses to <br clear="none">decide wether or not charge density leaks out of the RMT-sphere.<br clear="none"><br clear="none">You will also find<br clear="none">:NOE<br clear="none">Which is the total number of not-core electrons, or<br clear="none"><br clear="none">:CTOnnn<br clear="none">which is the total charge (in one spin channnel) in sphere nnn, and many <br clear="none">other projections of the charge density on specific volumes, energy <br clear="none">windows, spin or orbital states. Use the UG section on the scf file as <br clear="none">an introduction. In adition you can use analysis programs like AIM (see <br clear="none">UG, section on AIM) to calculate details.<br clear="none"><br clear="none">Then create a new case directory and restart there by modifying your <br clear="none">file case.struct - perhaps using programs like structgen and supercell.<br clear="none"><br clear="none">Good luck<br clear="none"><br clear="none"><br clear="none"><br clear="none">---<br clear="none">Dr. Martin Pieper<br clear="none">Karl-Franzens University<br clear="none">Institute of Physics<br clear="none">Universitätsplatz 5<br clear="none">A-8010 Graz<br clear="none">Austria<br clear="none">Tel.: +43-(0)316-380-8564<br clear="none"><br clear="none"><br clear="none">Am 30.11.2017 06:12, schrieb chin Sabsu:<br clear="none">> Dear Peter Sir and other experts,<br clear="none">> <br clear="none">> Could you please explain how to deal charged vacancy and neutral<br clear="none">> vacancy?<br clear="none">> <br clear="none">> If I remove an atom (say x^+2) from the unit cell then the Unit cell<br clear="none">> will be charged unit cell with charge -2e.<br clear="none">> If I remove an atom (say x^-2) from the unit cell then the Unit cell<br clear="none">> will be charged unit cell with charge +2e.<br clear="none">> <br clear="none">> Are the above statements are correct?<br clear="none">> <br clear="none">> If above statements are correct then please suggest me how to make the<br clear="none">> system neutral after creating vacancy.<br clear="none">> <br clear="none">> Below are the lines from case.in2 and case.inm where, as far as I<br clear="none">> know, I need to do some changes.<br clear="none">> <br clear="none">> Assuming that I have xx NE in case.in2 and I remove an atom of vacancy<br clear="none">> +2 then how I should modify these two files so that the final<br clear="none">> defective cell remains charge neutral?<br clear="none">> <br clear="none">> case.in2<br clear="none">> TOT (TOT,FOR,QTL,EFG,FERMI)<br clear="none">> -13.2 xx.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0,<br clear="none">> iqtlsave<br clear="none">> <br clear="none">> case.inm<br clear="none">> MSR1 0.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm)<br clear="none">> <br clear="none">> I have one another question:<br clear="none">> <br clear="none">> How the number NE (here I kept it xx) in case.in2 changes case by<br clear="none">> case?<br clear="none">> <br clear="none">> In case of BaZrO3 it, NE, is 40 but I could not find any way to<br clear="none">> calculate this number manually because Ba is having +2, Zr also +2 and<br clear="none">> O is -2. Total number of atoms are 5(Ba*1, Zr*1 and O*3) in the unit<br clear="none">> cell and below is electronic configuration of atoms.<br clear="none">> <br clear="none">> Ba: _1s22s2_2p6_3s2_3p63d10_4s2_4p64d10_5S2_5P6_6S2_<br clear="none">> Zr: _1s22s2_2p6_3s2_3p63d10_4S2_4P6_4D25S2_<br clear="none">> _O:__1s2 2S2 2P4_<div class="yqt6199659273" id="yqtfd60341"><br clear="none">> <br clear="none">> _Bold are treated as F (valence) states during initialization._<br clear="none">> Looking forward to hearing from any of the expert.<br clear="none">> <br clear="none">> Sincerely<br clear="none">> <br clear="none">> Chin</div><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:<br clear="none">> <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">_______________________________________________<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><div class="yqt6199659273" id="yqtfd96054"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>