DOS of the Fermi energy. I wanted do some research on the DOS of Ef with the increasing pressures. what should I do? Best regards
Paolo Giannozzi <giannozz at nest.sns.it> ?????? On Friday 03 June 2005 02:03, Lijun Zhang wrote: > I wanted to calculate the accurate DOS at Fermi energy > of some metal, how to do it? the DOS at Fermi energy is not printed (except in the calculation of electron-phonon coefficients) but the DOS at any energy can be printed using postprocessing code "dos.x". The dos are calculated in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening and tetrahedra Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ------------------------------------------------- Lijun Zhang National Lab of Superhard Materials, Jilin University, ChangChun 130012, P.R.China --------------------------------- DO YOU YAHOO!? ????????G?????????????????????????????????????? --0-245608481-1117853416=:54864 Content-Type: text/html; charset=gb2312 Content-Transfer-Encoding: 8bit <DIV>Hi Paolo,</DIV> <DIV>Thanks for your helps.</DIV> <DIV>In fact I have calculated the DOS with tetrahedra method,</DIV> <DIV>but I meet a problem.In scf step there is a Ef,and I integrate</DIV> <DIV>the total DOS,I also get a "fermi energy" at which the integrated </DIV> <DIV>DOS is equal to the number of total electrons in cell.</DIV> <DIV>But there is discrepancies between the two energy,</DIV> <DIV>and there is also discrepancies(sometimes very notable) </DIV> <DIV>between the two "DOS at Fermi energy".</DIV> <DIV>Is this due to the calculation uncertainty?</DIV> <DIV>From this point I don't know how to determine the accurate </DIV> <DIV>DOS of the Fermi energy. </DIV> <DIV>I wanted do some research on the DOS of Ef with the increasing </DIV> <DIV>pressures.</DIV> <DIV>what should I do?</DIV> <DIV>Best regards<BR><BR><B><I>Paolo Giannozzi <giannozz at nest.sns.it></I></B> ??????</DIV> <BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px">On Friday 03 June 2005 02:03, Lijun Zhang wrote:<BR><BR>> I wanted to calculate the accurate DOS at Fermi energy <BR>> of some metal, how to do it?<BR><BR>the DOS at Fermi energy is not printed (except in the calculation <BR>of electron-phonon coefficients) but the DOS at any energy can be <BR>printed using postprocessing code "dos.x". The dos are calculated <BR>in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening <BR>and tetrahedra<BR><BR>Paolo<BR><BR>-- <BR>Paolo Giannozzi e-mail: giannozz at nest.sns.it<BR>Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 <BR>Piazza dei Cavalieri 7 I-56126 Pisa, Italy<BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum at pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR>-------------------------------------------------<br>Lijun Zhang <br>National Lab of Superhard Materials,<br>Jilin University, <br>ChangChun 130012,<br>P.R.China<p> <hr size=1>DO YOU YAHOO!?<br> <a href="http://cn.mail.yahoo.com/?id=77071"; target=blank> ????????G??????????????????????????????????????</a> --0-245608481-1117853416=:54864--
