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<DIV><FONT face=Verdana size=2>Dear Francesca Costanzo,</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2> I have just encountered
the same problems couple days ago, and I found it had been caused by
not turning the spin polarization on with odd electrons in my system. So I
recommend you to have a check on the number of electrons on
your system in order to avoid the case.</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>Best regards,</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left>
<DIV align=left><FONT face=Verdana size=2>
<DIV><FONT size=4>Hong-Jian Feng</FONT></DIV>
<DIV><FONT size=4>school of science</FONT></DIV>
<DIV><FONT color=#c0c0c0><STRONG><FONT color=#000000>Beijing University of
Aeronautics & Astronautics</FONT></STRONG></FONT></DIV></FONT></DIV></DIV>
<DIV><FONT face=Verdana size=2>
<HR>
</FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发件人：</STRONG> Francesca
Costanzo</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发送时间：</STRONG>
2008-04-23 21:03:15</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>收件人：</STRONG> PWSCF
Forum</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>抄送：</STRONG> </FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>主题：</STRONG> [Pw_forum] "charge is
wrong"</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>Dear all,</DIV>
<DIV>I have a problem when I run the optimization geometry of</DIV>
<DIV>terthiophene on Si(001).</DIV>
<DIV> </DIV>
<DIV>The error looks like:</DIV>
<DIV>-------------------------------------------------------------------------</DIV>
<DIV>WARNING: integrated charge= 476.79997686, expected= 490.00000000</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> from electrons : error # 1</DIV>
<DIV> charge is wrong</DIV>
<DIV> </DIV>
<DIV>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> </DIV>
<DIV> stopping ...</DIV>
<DIV>--------------------------------------------------------------</DIV>
<DIV>I have read in your forum that this error can be generated by a wrong </DIV>
<DIV>pseudopotential.</DIV>
<DIV>I don't think is that the problem </DIV>
<DIV>since I have already optimized with the same conditions and the </DIV>
<DIV>same pseudopotentials the dithiophene molecule on the Si(001) surface </DIV>
<DIV>and the surface Si(001) such as.</DIV>
<DIV>May you suggest to me what should I pay attention to ?</DIV>
<DIV>best regards,</DIV>
<DIV> Francesca Costanzo</DIV>
<DIV> </DIV>
<DIV>-- </DIV>
<DIV>Francesca Costanzo, Ph.D.</DIV>
<DIV>Dipartimento di Chimica Fisica ed Inorganica</DIV>
<DIV>Viale Risorgimento 4</DIV>
<DIV>40136 Bologna</DIV>
<DIV>tel.0039-051-2093710</DIV>
<DIV>fax 0039-051-2093690</DIV>
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