<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 class="gmail_quote">On Thu, Apr 23, 2009 at 10:03 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> </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>
<p style="TEXT-ALIGN: left; LINE-HEIGHT: normal; MARGIN: 0cm 0cm 0pt" dir="rtl" align="right"><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></p>
<span style="FONT-FAMILY: 'Times New Roman', 'serif'; FONT-SIZE: 10pt" dir="ltr">K_POINTS {automatic}</span> </div>
<div>
<p style="TEXT-ALIGN: left; LINE-HEIGHT: normal; MARGIN: 0cm 0cm 0pt" dir="rtl" align="right"><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></p>
</div>
<div class="gmail_quote"> </div>
<div class="gmail_quote"> Yours,</div>
<div class="gmail_quote">Mohaddeseh</div>
<div>
<div></div>
<div class="h5">
<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>-- <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>