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Dear All,<BR>
I am still not very clear about the kband setting for larger system calculation. <BR>
If I use 3X3X2 supercell to calculate VBM or CBM of ZnO:H(H substitues one O site) and plot their isosurface using Xcrysden, in this system, electron number(ne) is 643, the k_points is 12, and the nspin value should be 2, so set kband=ne/2+1 and kband=ne/2-1 for pp.x input files? besides, How does kpoint be set for pp.x input file?<BR>
<BR><FONT size=2><BR></FONT><FONT size=3><FONT color=#4f81bd><FONT face="Franklin Gothic Medium">Thanks in advance.</FONT><BR></FONT></FONT><FONT face="Franklin Gothic Medium"><FONT color=#4f81bd size=3>
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<BR>Franklin Zhan<BR>Ph.D student<BR>School of Mechanical and Aerospace Engineering,<BR>Nanyang Technological University, Singapore.<BR></FONT></FONT><FONT face="Comic Sans MS"><BR><BR></FONT><BR><BR>
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From: flima@if.usp.br<BR>Date: Wed, 25 Jul 2012 10:03:20 -0300<BR>To: pw_forum@pwscf.org<BR>Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface<BR><BR>Dear Giuseppe,
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<DIV>Your are right, I am a physicist! Also, I completely forgot about the O2 fundamental state.</DIV>
<DIV>Thank you for reply and for your correction! :-)</DIV>
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<DIV>Best regards all,</DIV>
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<DIV>Filipe<BR><BR>
<DIV class=ecxgmail_quote>On Wed, Jul 25, 2012 at 8:42 AM, Franklin Zhan <SPAN dir=ltr><<A href="mailto:zhanhit@hotmail.com">zhanhit@hotmail.com</A>></SPAN> wrote:<BR>
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<DIV dir=ltr>Many thanks to you guys. I learned a lot today.
<DIV class=ecxim><BR><FONT style="FONT-SIZE: 10pt" size=2><BR></FONT><FONT style="FONT-SIZE: 12pt" size=3><FONT color=#4f81bd><FONT face="Franklin Gothic Medium">Best regards,</FONT><BR></FONT></FONT><FONT face="Franklin Gothic Medium"><FONT color=#4f81bd size=3>
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Franklin Zhan<BR><BR>Ph.D student<BR>School of Mechanical and Aerospace Engineering,<BR>Nanyang Technological University, Singapore.<BR></FONT></FONT><FONT face="Comic Sans MS"><BR><BR></FONT><BR><BR><BR></DIV>
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<DIV></DIV>> Date: Wed, 25 Jul 2012 13:15:01 +0200<BR>> From: <A href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</A>
<DIV class=ecxim><BR>> To: <A href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR>> Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface<BR>> <BR></DIV>
<DIV class=ecxim>> Il 25/07/2012 12.41, Franklin Zhan ha scritto:<BR>> > ...However, O2 molecule is not magnetic material, thus I do not<BR>> > know why we need to take the spin polarization into consideration.<BR>> <BR>> You have to review some chemistry...<BR>> Try to have a look here:<BR>> <BR>> <A href="http://www.youtube.com/watch?v=Isd9IEnR4bw" target=_blank>http://www.youtube.com/watch?v=Isd9IEnR4bw</A><BR>> <BR>> Carlo Nervi<BR>> <BR>> -- <BR>> ------------------------------------------------------------<BR></DIV>> Prof. Carlo Nervi <A href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</A> Tel! :<A target=_blank>+39 0116707507/8</A>
<DIV class=ecxim><BR>> Fax: <A target=_blank>+39 0116707855</A> - Dipartimento di Chimica, via<BR>> P. Giuria 7, 10125 Torino, Italy. <A href="http://lem.ch.unito.it/" target=_blank>http://lem.ch.unito.it/</A><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <A href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR>> <A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR></DIV></DIV></DIV></DIV></DIV></DIV><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR><BR></BLOCKQUOTE></DIV><BR><BR clear=all>
<DIV><BR></DIV>-- <BR>_________________________________________<BR>Filipe Camargo Dalmatti Alves Lima<BR>PhD Student<BR>University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.<BR>Phones: (11) 3091-6881 (USP)<BR> (11) 8249-4628 (TIM)<BR></DIV><BR>_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum</DIV> </div></body>
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