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Thank you very much for your help. I have just got some few more questions:<BR>
<BR>
(1) is changing the mesh in the DOS program means decreasing DeltaE?<BR>
<BR>
(2) Concerning the convergence against smearing, does this mean that one has to decrease degauss (mine is degauss=0.01) to get better results?<BR>
<BR>
You will find below a part of the bands input file. <BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>&control<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='GBdensity',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>calculation='bands',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">restart_mode='from_scratch',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">/<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&system<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc =40.0, ecutrho = 160.D0, occupations='smearing', smearing='mp', degauss=0.01<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr=1.D-5,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.1D0,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>CELL_PARAMETERS (alat)<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>24.064488464<SPAN style="mso-spacerun: yes"> </SPAN>0.000772242<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>-0.000547177<SPAN style="mso-spacerun: yes"> </SPAN>6.503051170<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>8.470514812<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.0107<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-rrkjus.UPF<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS (angstrom)<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.330758616<SPAN style="mso-spacerun: yes"> </SPAN>-3.527803203<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.659793092<SPAN style="mso-spacerun: yes"> </SPAN>-1.160339161<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.039843315<SPAN style="mso-spacerun: yes"> </SPAN>-7.112619698<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.041158182<SPAN style="mso-spacerun: yes"> </SPAN>-5.732701936<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.941089654<SPAN style="mso-spacerun: yes"> </SPAN>-4.881442842<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.331417950<SPAN style="mso-spacerun: yes"> </SPAN>-2.543878336<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.972994221<SPAN style="mso-spacerun: yes"> </SPAN>-3.016349126<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.181174559<SPAN style="mso-spacerun: yes"> </SPAN>-0.722870888<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.522448653<SPAN style="mso-spacerun: yes"> </SPAN>-6.774832629<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.676361200<SPAN style="mso-spacerun: yes"> </SPAN>-5.364937582<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.645931928<SPAN style="mso-spacerun: yes"> </SPAN>-4.406311082<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P>..........<BR>
...........<BR>
<BR>
<BR>
Thanks again<BR>
<BR>
Elie Moujaes<BR>University of Nottingham<BR>NG7 2RD<BR>UK<BR><BR><BR> <BR></P>
<HR id=stopSpelling>
Date: Wed, 26 Jan 2011 01:42:39 +0900<BR>From: adadadad3018@gmail.com<BR>To: pw_forum@pwscf.org<BR>CC: dekura@sci.ehime-u.ac.jp<BR>Subject: Re: [Pw_forum] 60 atom Grain boundary... (Elie Moujaes)<BR><BR>
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<P class=ecxp1>Dear Elie Moujaes </P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp1>Do you mean that your calculated Fermi-energy in C60 system is not located at which the DOS becomes zero even though you got the reasonable band structure. </P>
<P class=ecxp2><BR></P>
<P class=ecxp1>If so, I recommend a check for the convergence of Fermi-energy.</P>
<P class=ecxp1> </P>
<P class=ecxp1>For example, </P>
<P class=ecxp2><BR></P>
<P class=ecxp1>please check the energy convergence against </P>
<P class=ecxp2><BR></P>
<P class=ecxp1>(1) increase of the number of k-points in nscf calculation, after you confirm that the KS energy spectrum is converged sufficiently in SCF calculation (and also should check the convergence against the smearing width)</P>
<P class=ecxp2><BR></P>
<P class=ecxp1>(2) change in the mesh in DOS calculation.</P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp1>May be you will get more reliable and better result. </P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp1>Hope this helps. </P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp1>Best Regards.</P>
<P class=ecxp1>Haruhiko Dekura</P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp2><BR></P>
<P class=ecxp3>========================================</P>
<P class=ecxp4><BR></P>
<P class=ecxp3>Haruhiko Dekura</P>
<P class=ecxp4><BR></P>
<P class=ecxp3>Postdoctoral Fellow</P>
<P class=ecxp4><BR></P>
<P class=ecxp3>Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama, Ehime 790-8577, Japan</P>
<P class=ecxp3>=====================================</P></DIV>
<DIV><BR></DIV><BR><BR>
<DIV class=ecxgmail_quote>
<BLOCKQUOTE class=ecxgmail_quote style="PADDING-LEFT: 1ex; BORDER-LEFT: #ccc 1px solid">Dear all,<BR><BR>I am trying to get the band structure and the DOS of a Grain boundary system of 60 atoms.<BR><BR>(1) The band structure seems ok but when I am trying to set the Fermi energy to be the reference (i.e at 0) where two bands cross, it is not working i.e. I am still getting that the two bands still cross at a negative value (my Fermi energy is -0.098eV). Why is this happening?<BR><BR>(2) The DOS of the system is not zero at zero energy (maybe this is a consequence of 1) and it is a bit wiggly as well (see graph attached)<BR><BR><BR>Thanks in advance<BR><BR>Regards<BR><BR>Elie Moujaes<BR>University of Nottingham<BR>NG7 2RD<BR>UK<BR></BLOCKQUOTE></DIV><BR>_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum </body>
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