<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><font size="3"><span style="font-family: lucida console,sans-serif;">Dear Somayeh;<br>Since</span><span style="font-family: lucida console,sans-serif;"> you have re</span></font><font size="3"><span style="font-family: lucida console,sans-serif;">duced the beta-mixing and increased the cut-off without success, try to change the type of diagonalization (for the two kind of PP)...it will may be work.  <br></span><br style="font-family: lucida console,sans-serif;"><span style="font-family: lucida console,sans-serif;">Good luck</span><br style="font-family: lucida console,sans-serif;"></font><div style="text-align:left;"><font style="font-family:lucida console, sans-serif;" size="3"><br>=======================================</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Abdesalem
 HOUARI</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3"><a rel="nofollow">University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;" size="3">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">E-mail: <span style="text-decoration:underline;"><a rel="nofollow">abdeslam.houari@univ-bejaia.dz</a></span> & <a rel="nofollow">habdslam@yahoo.fr</a></font><br style="font-family:lucida
 console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3"><span style="text-decoration:underline;background-color:rgb(0, 0, 255);font-style:italic;"></span></font><a rel="nofollow" style="font-family:lucida console, sans-serif;" target="_blank" href="https://sites.google.com/site/houariabdeslam/homepage">https://sites.google.com/site/houariabdeslam/homepage</a><font style="font-family:lucida console, sans-serif;" size="3"></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;" size="3">=======================================</font><span style="font-family:lucida console, sans-serif;">=</span><br></div><br><br>--- En date de : <b>Jeu 1.3.12, somayeh fotohi <i><somayehfotohi@yahoo.com></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: somayeh fotohi
 <somayehfotohi@yahoo.com><br>Objet: [Pw_forum] scf calculations<br>À: Pw_forum@pwscf.org<br>Date: Jeudi 1 mars 2012, 9h40<br><br><div id="yiv1878817064"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;" valign="top"><strong></strong><br>
<blockquote style="BORDER-LEFT:rgb(16,16,255) 2px solid;PADDING-LEFT:5px;MARGIN-LEFT:5px;">
<div id="yiv1878817064"><span style="FONT-FAMILY:'Courier New';FONT-SIZE:10.5pt;"><span style="FONT-FAMILY:'Courier New';FONT-SIZE:10.5pt;"><font face="times new roman, new york, times, serif" size="4">
<p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">Dear all, </span></p></font></span></span></div><font face="times new roman, new york, times, serif" size="4"> 
<p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"> </span> 
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">I performe scf calculations but running the program is stopped with erorr " too many bands are not converged".I chane the below parameter in the input scf but the error remains .</span> 
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"> </span> 
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">- reduce mixing beta from 0.7 to 0.5 and 0.3.</span> 
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">- increase energy cut off to from 60 to 70 Ry</span>
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">Also, I alter C.pz-vbc.UPF to </span><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">C.pz-rrkjus.UPF but this failure appears " diagonalization (ZHEGV*) failed "</span>
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"></span><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"></span>  
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"> Can anyone help me?</span> 
</p><p style="MARGIN:0in 0in 0pt 17.3pt;" class="yiv1878817064MsoNoSpacing"><font face="B Nazanin" size="5"> </font> 
</p><p style="TEXT-ALIGN:left;TEXT-INDENT:0in;MARGIN:0in 0in 0pt 4.2pt;" class="yiv1878817064MsoNormal" align="left"><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;">Somayeh Fotoohi</span><span style="FONT-FAMILY:'serif';FONT-SIZE:12pt;"></span> 
</p></font><p style="PADDING-BOTTOM:0px;MARGIN:0px;PADDING-LEFT:0px;PADDING-RIGHT:0px;PADDING-TOP:0px;"><font face="times new roman, new york, times, serif" size="4"></font> 
</p><p style="PADDING-BOTTOM:0px;MARGIN:0px;PADDING-LEFT:0px;PADDING-RIGHT:0px;PADDING-TOP:0px;"><br><font face="times new roman, new york, times, serif" size="4"><strong></strong></font> </p></blockquote></td></tr></tbody></table></div><br>-----La pièce jointe associée suit-----<br><br><div class="plainMail">_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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></blockquote></td></tr></table>