<DIV>Thank you, Paolo.</DIV>
<DIV> </DIV>
<DIV>[]s,</DIV>
<DIV> </DIV>
<DIV>Roberto<BR><BR><B><I>Paolo Giannozzi <giannozz@nest.sns.it></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Friday 07 January 2005 17:51, Roberto G. A. Veiga wrote:<BR><BR>> Should I use the automatic generation of the k-point grid<BR>> in a 'nscf' calculation?<BR><BR>it depends on what you want to calculate. If you need some selected<BR>k-points high-symmetry lines (for instance to plot a band structure)<BR>you should manually supply the selected points; if you need a uniform <BR>grid of k-points (for instance to calculate the DOS with gaussian<BR>broadening), you may use the automatic generation; if you want to <BR>use tetrahedra (for instance to calculate the DOS with tetrahedra) <BR>you must use the automatic generation<BR><BR>Paolo<BR><BR>-- <BR>Paolo Giannozzi e-mail: giannozz@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@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><BR><DIV>
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<P>Blogs: <A href="http://robertoveiga.blogspot.com">http://robertoveiga.blogspot.com</A> e <A href="http://democracialiberal.blogspot.com">http://democracialiberal.blogspot.com</A>.</P></DIV></DIV><p>
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