<div>A wavefunction with the form of Bloch's function (for one-electron systems) form a plane wave times a function with the periodicity of the Bravais lattice. This theorem does not require that the unphysical wave function (but physical charge densities) also must have the periodicity of the lattice.</div> <div> </div> <div>Your,</div> <div>S. Jalali.<BR><BR><B><I>"R.K.Thapa" <rktt@sancharnet.in></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Prof. Peter,<BR>I am slightly confused with your answer to Yasuharu_shiraishi ...."<U><I>remember this is a bloch-function, i.e. a complex object, which might not even have periodicity of the lattice</I></U>..". How could a Bloch wavefunction DO NOT have periodicity of the lattice ? In that case, can it be applied to metallic systems or supercells where periodicity is pre-requisite conditions.<BR>Thanks, with
regards.<BR>R.K.Thapa<BR>Aizawl, India<BR>====================<BR>Peter Blaha wrote:<BR> <BLOCKQUOTE cite=midPine.LNX.4.58.0606131216190.10516@susi.theochem.tuwien.ac.at type="cite"> <BLOCKQUOTE type="cite"><PRE wrap="">I want to judge whether my calculation have ghost band or not. </PRE></BLOCKQUOTE><PRE wrap=""><!----> Check your case.scf file. If there are no "QTL-B" errors or warnings, you definitely have no ghost-bands. You can use the LAPW basisset and lapw7 for getting the wavefunction of individual states. However, remember this is a bloch-function, i.e. a complex object, which might not even have periodicity of the lattice. I prefer to look at the charge density of individual states. </PRE> <BLOCKQUOTE type="cite"><PRE wrap="">So I want to know the wave function and energy differential coefficient of the wave function at boundary of Muffine-tin Radius. And I want to compare plus or minus sign of two values(wave function and energy
differential coefficient of the wave function) . But I do not know where these values are written after calculation ! So please teach me the file name which these values are written ! Best regards. _______________________________________________ Wien mailing list <A class=moz-txt-link-abbreviated href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A> <A class=moz-txt-link-freetext href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A> </PRE></BLOCKQUOTE><PRE wrap=""><!----> P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: <A class=moz-txt-link-abbreviated href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</A> WWW: <A
class=moz-txt-link-freetext href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</A> -------------------------------------------------------------------------- _______________________________________________ Wien mailing list <A class=moz-txt-link-abbreviated href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A> <A class=moz-txt-link-freetext href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A> </PRE></BLOCKQUOTE><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan,
Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> __________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com