<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Apr 23, 2009, at 7:59 AM, mohaddeseh abbasnejad wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div> </div> <div>Thank you for your attention.</div> <div>How can I run the calculation with using a complete mesh of k points?</div></blockquote><div><br></div>provide the code with a complete mesh of points, and us with you affiliation</div><div><br></div><div>SB</div><div><br><blockquote type="cite"> <div> </div> <div>Sincerely yours,</div> <div>Mohaddeseh<br><br></div> <div class="gmail_quote">On Thu, Apr 23, 2009 at 10:20 AM, mohaddeseh abbasnejad <span dir="ltr"><<a href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a>></span> wrote:<br> <blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote"> <div>I have attached the full input.<br>Is it neccessary to send you the pseudopotential file too.</div> <div> </div> <div>Yours,</div> <div>Mohaddeseh<br></div> <div> <div></div> <div class="h5"> <div class="gmail_quote">On Thu, Apr 23, 2009 at 10:03 AM, mohaddeseh abbasnejad <span dir="ltr"><<a target="_blank" href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a>></span> wrote:<br> <blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote"> <div> </div> <div>I run the calculation for the Si.</div> <div>The input data were as follows:</div> <div> </div> <div><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" dir="ltr">ibrav=<span> </span>2, celldm(1) =10.57, nat=<span> </span>2, ntyp= 1</span><span dir="rtl"></span><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" lang="FA"><span dir="rtl"></span>,</span></div> <div><div style="text-align: left; line-height: normal; margin-top: 0cm; margin-right: 0cm; margin-bottom: 0pt; margin-left: 0cm; "><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" lang="FA"><span> </span></span><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" dir="ltr">ecutwfc =18.0, nosym=.true</span><span dir="rtl"></span><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" lang="FA"><span dir="rtl"></span>.,</span></div> <span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" dir="ltr">K_POINTS {automatic}</span> </div> <div><div style="text-align: left; line-height: normal; margin-top: 0cm; margin-right: 0cm; margin-bottom: 0pt; margin-left: 0cm; "><span dir="rtl"></span><span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" lang="FA"><span dir="rtl"></span><span> 1 1 1 </span>1<span> </span>1<span> </span>1<span> </span></span></div> </div> <div class="gmail_quote"> </div> <div class="gmail_quote"> Yours,</div> <div class="gmail_quote">Mohaddeseh</div> <div> <div></div> <div> <div class="gmail_quote"> </div> <div class="gmail_quote"> </div> <div class="gmail_quote"> </div> <div class="gmail_quote">On Wed, Apr 22, 2009 at 10:49 PM, Stefano Baroni <span dir="ltr"><<a target="_blank" href="mailto:baroni@sissa.it">baroni@sissa.it</a>></span> wrote:<br> <blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote"> <div style="WORD-WRAP: break-word">which system? with which input data? <div>SB</div> <div><br> <div> <div> <div></div> <div> <div>On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:</div><br></div></div> <blockquote type="cite"> <div> <div></div> <div><br clear="all"> <div></div> <div>Dear all,</div> <div> </div> <div>Why does the stresses in the run with the converted CASINO pseudopotential, using 1 1 1<br>k points, have the undiagonal elements?</div> <div> </div> <div>Thanks in advance.</div> <div> </div> <div>Yours,</div> <div>Mohaddeseh</div> <div> </div> <div> </div> <div> </div> <div> <br><br></div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> </blockquote></div><br></div><br><br> <div><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px"> <div style="WORD-WRAP: break-word"><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px"> <div style="WORD-WRAP: break-word"><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px"> <div style="WORD-WRAP: break-word"><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px"> <div style="WORD-WRAP: break-word"><span style="TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: 14px Helvetica; WHITE-SPACE: normal; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px"> <div style="WORD-WRAP: break-word"> <div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">---</span></font></div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Stefano Baroni - SISSA</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">&</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">DEMOCRITOS National Simulation Center - Trieste</span></font></div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px"><a target="_blank" href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div> <div style="MARGIN: 0px; MIN-HEIGHT: 14px; FONT-SIZE: 12px"><br style="FONT-SIZE: 12px"></div> <div style="MARGIN: 0px; MIN-HEIGHT: 14px; FONT-SIZE: 12px"><span style="FONT-SIZE: 14px"> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px"><br></span></font></div></span></div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Please, if possible, don't</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">send me MS Word or PowerPoint attachments</span></font></div> <div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Why? See:</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font color="#0023e9" size="3"><span style="FONT-SIZE: 12px"><a target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div> <div><font color="#0023e9" size="3"><span style="FONT-SIZE: 12px"><br></span></font></div></div></div></span><br></div></span><br></div></span><br></div></span><br></div></span><br></div><br></div><br>_______________________________________________<br> Pw_forum mailing list<br><a target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> <br></blockquote></div><br><br clear="all"> <div></div><br>-- <br><br></div></div></blockquote></div><br><br clear="all"> <div></div><br></div></div>-- <br>---------------------------------------------------------<br><br>Mohaddeseh Abbasnejad, <br>Room No. 323, Department of Physics, <br>University of Tehran, North Karegar Ave.,<br>Tehran, P.O. Box: 14395-547- IRAN <br> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>Cellphone: +989177317514<br>E-Mail: <a target="_blank" href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a><br>Website: <a target="_blank" href="http://physics.ut.ac.ir/">http://physics.ut.ac.ir</a><br> <br>---------------------------------------------------------<br><br></blockquote></div><br><br clear="all"> <div></div><br>-- <br>---------------------------------------------------------<br><br>Mohaddeseh Abbasnejad, <br>Room No. 323, Department of Physics, <br>University of Tehran, North Karegar Ave.,<br>Tehran, P.O. Box: 14395-547- IRAN <br> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>Cellphone: +989177317514<br>E-Mail: <a href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a><br>Website: <a href="http://physics.ut.ac.ir">http://physics.ut.ac.ir</a><br> <br>---------------------------------------------------------<br><br> _______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></body></html>