<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_1512013668736_4138">Dear Peter Sir and other experts,</div><div id="yui_3_16_0_ym19_1_1512013668736_20670"><br></div><div id="yui_3_16_0_ym19_1_1512013668736_20685">Could you please explain how to deal charged vacancy and neutral vacancy?</div><div id="yui_3_16_0_ym19_1_1512013668736_28715"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20686">If I remove an atom (say x^+2) from the unit cell then the Unit cell will be charged unit cell with charge -2e.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20713">If I remove an atom (say x^-2) from the unit cell then the Unit cell will be charged unit cell with charge +2e.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20752"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20753">Are the above statements are correct?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20754"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20755">If above statements are correct then please suggest me how to make the system neutral after creating vacancy.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20759"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20773">Below are the lines from case.in2 and case.inm where, as far as I know, I need to do some changes.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20933"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_22629">Assuming that I have xx NE in case.in2 and I remove an atom of vacancy +2 then how I should modify these two files so that the final defective cell remains charge neutral?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_22654"><br></div><div id="yui_3_16_0_ym19_1_1512013668736_20828" dir="ltr">case.in2</div><div id="yui_3_16_0_ym19_1_1512013668736_20829" dir="ltr">TOT (TOT,FOR,QTL,EFG,FERMI)<br id="yui_3_16_0_ym19_1_1512013668736_20862"> -13.2 xx.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<br id="yui_3_16_0_ym19_1_1512013668736_20863"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20882"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_20883">case.inm<br id="yui_3_16_0_ym19_1_1512013668736_20872">MSR1 0.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm)</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_24742"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_24961"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_24962">I have one another question: <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26228">How the number NE (here I kept it xx) in case.in2 changes case by case? <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_24963">In case of BaZrO3 it, NE, is 40 but I could not find any way to calculate this number manually because Ba is having +2, Zr also +2 and O is -2. Total number of atoms are 5(Ba*1, Zr*1 and O*3) in the unit cell and below is electronic configuration of atoms.<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_25172">Ba: <span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_26836"><em id="yui_3_16_0_ym19_1_1512013668736_26837">1s<sup id="yui_3_16_0_ym19_1_1512013668736_26838">2</sup>2s<sup id="yui_3_16_0_ym19_1_1512013668736_26839">2</sup></em>2p<sup id="yui_3_16_0_ym19_1_1512013668736_26840">6</sup><em id="yui_3_16_0_ym19_1_1512013668736_26841">3s<sup id="yui_3_16_0_ym19_1_1512013668736_26842">2</sup></em>3p<sup id="yui_3_16_0_ym19_1_1512013668736_26843">6</sup>3d<sup id="yui_3_16_0_ym19_1_1512013668736_26844">10</sup><em id="yui_3_16_0_ym19_1_1512013668736_26845">4s<sup id="yui_3_16_0_ym19_1_1512013668736_26846">2</sup></em>4p<sup id="yui_3_16_0_ym19_1_1512013668736_26847">6</sup>4d<sup id="yui_3_16_0_ym19_1_1512013668736_26848">10</sup><b id="yui_3_16_0_ym19_1_1512013668736_27820"><em id="yui_3_16_0_ym19_1_1512013668736_26849">5s<sup id="yui_3_16_0_ym19_1_1512013668736_26850">2</sup></em>5p<sup id="yui_3_16_0_ym19_1_1512013668736_26851">6</sup><em id="yui_3_16_0_ym19_1_1512013668736_26852">6s<sup id="yui_3_16_0_ym19_1_1512013668736_26853">2</sup></em></b></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26980"><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_27012">Zr: </span><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_26836"><span data-hveid="105" data-ved="0ahUKEwiOxMPNwuXXAhVJQ48KHYApDNcQ4EUIaTAN" id="yui_3_16_0_ym19_1_1512013668736_27013"><em id="yui_3_16_0_ym19_1_1512013668736_27014">1s<sup id="yui_3_16_0_ym19_1_1512013668736_27015">2</sup>2s<sup id="yui_3_16_0_ym19_1_1512013668736_27016">2</sup></em>2p<sup id="yui_3_16_0_ym19_1_1512013668736_27017">6</sup><em id="yui_3_16_0_ym19_1_1512013668736_27018">3s<sup id="yui_3_16_0_ym19_1_1512013668736_27019">2</sup></em>3p<sup id="yui_3_16_0_ym19_1_1512013668736_27020">6</sup>3d<sup id="yui_3_16_0_ym19_1_1512013668736_27021">10</sup><b><em id="yui_3_16_0_ym19_1_1512013668736_27022">4s<sup id="yui_3_16_0_ym19_1_1512013668736_27023">2</sup></em>4p<sup id="yui_3_16_0_ym19_1_1512013668736_27024">6</sup><em id="yui_3_16_0_ym19_1_1512013668736_27025">4d<sup id="yui_3_16_0_ym19_1_1512013668736_27026">2</sup>5s<sup id="yui_3_16_0_ym19_1_1512013668736_27027">2</sup></em></b></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_27237"><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_27349"><span data-hveid="105" data-ved="0ahUKEwiOxMPNwuXXAhVJQ48KHYApDNcQ4EUIaTAN" id="yui_3_16_0_ym19_1_1512013668736_27350"><em id="yui_3_16_0_ym19_1_1512013668736_27351"><sup id="yui_3_16_0_ym19_1_1512013668736_27352">O:</sup></em></span></span><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_26836"><span data-hveid="105" data-ved="0ahUKEwiOxMPNwuXXAhVJQ48KHYApDNcQ4EUIaTAN" id="yui_3_16_0_ym19_1_1512013668736_27013"><em id="yui_3_16_0_ym19_1_1512013668736_27025"><sup id="yui_3_16_0_ym19_1_1512013668736_27027"><span data-hveid="122" data-ved="0ahUKEwiNsKPgwuXXAhUPSo8KHYThABMQ4EUIejAP" id="yui_3_16_0_ym19_1_1512013668736_27353">1s2 <b>2s2 2p4</b></span></sup></em></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_28263"><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_26836"><span data-hveid="105" data-ved="0ahUKEwiOxMPNwuXXAhVJQ48KHYApDNcQ4EUIaTAN" id="yui_3_16_0_ym19_1_1512013668736_27013"><em id="yui_3_16_0_ym19_1_1512013668736_27025"><sup id="yui_3_16_0_ym19_1_1512013668736_27027"><span data-hveid="122" data-ved="0ahUKEwiNsKPgwuXXAhUPSo8KHYThABMQ4EUIejAP" id="yui_3_16_0_ym19_1_1512013668736_27353"><b><br></b></span></sup></em></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_28372"><span data-hveid="107" data-ved="0ahUKEwi3oLuswuXXAhXFsY8KHaGzB3gQ4EUIazAN" id="yui_3_16_0_ym19_1_1512013668736_26836"><span data-hveid="105" data-ved="0ahUKEwiOxMPNwuXXAhVJQ48KHYApDNcQ4EUIaTAN" id="yui_3_16_0_ym19_1_1512013668736_27013"><em id="yui_3_16_0_ym19_1_1512013668736_27025"><sup id="yui_3_16_0_ym19_1_1512013668736_27027"><span data-hveid="122" data-ved="0ahUKEwiNsKPgwuXXAhUPSo8KHYThABMQ4EUIejAP" id="yui_3_16_0_ym19_1_1512013668736_27353">Bold are treated as F (valence) states during initialization.</span></sup></em></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26444">Looking forward to hearing from any of the expert.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26445"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26446"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_26447">Sincerely</div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_27479"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_30059">Chin<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_29739"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_29740"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1512013668736_29741"><br></div></div></body></html>