<div dir="ltr"><br><br><div class="gmail_quote">2012/3/2 somayeh fotohi <span dir="ltr"><<a href="mailto:somayehfotohi@yahoo.com">somayehfotohi@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit" valign="top"><font style="font-family:times new roman,new york,times,serif" size="4">Dear all,<br>I performed scf cslculation but  end of the output file of scf appears this massage:<br>
<br>End of self-consistent calculation<br>convergence NOT achieved after 100 iterations: stopping<br>.<br>.<br>.<br>JOB DONE.<br><br>what do I change in input file  for obtaining correct answer?<br><br>Many thanks for your comments and suggestions,<br>
<br>Regards,<br><br>Somayeh Fotoohi<br><br><br></font><br> <br></td></tr></tbody></table><br>_______________________________________________<br>
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<br></blockquote></div><font><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Dear Somaya;<br>Try to increase the maximum number of iteration in the SCF cycle (electron_maxstep) in NAMELIST:&ELECTRONS... or equivalently try to monitor the convergence threshold (conv_thr).<br>
<br>Good luck   </span></font><br clear="all"><br>-- <br><div dir="ltr"><font><span style="font-family:verdana,sans-serif">==============================================</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Dr. Abdesalem HOUARI</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">-------------------------------------------------------------------------------------------</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Department of physics, Theoretical Physics Laboratory</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">University of Bejaia-06000. Algeria.</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">E-mail: </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz" target="_blank">abdeslam.houari@univ-bejaia.dz</a><span style="font-family:verdana,sans-serif"> & </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr" target="_blank">habdeslam@gmail.com</a><br style="font-family:verdana,sans-serif">
<a style="font-family:verdana,sans-serif" href="https://sites.google.com/site/houariabdeslam/homepage" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">===============================================</span></font></div>
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