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<DIV><FONT size=2 face=Arial>Alvaro,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>I think you need to test total energy or total
magnetization against degauss,</FONT></DIV>
<DIV><FONT size=2 face=Arial>the value of degauss should be small enough to make
total energy converge.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Huiqun Zhou</FONT></DIV>
<DIV><FONT size=2 face=Arial>@Earth Sciences, Nanjing University,
China</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=asafis@yahoo.com.br href="mailto:asafis@yahoo.com.br">Álvaro
Alves</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, August 14, 2009 5:43
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Pw_forum] scf</DIV>
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<TD vAlign=top>Hello. I am doing a scf calculation system and uses
degauss = 0.003 and needed change it for 0001. With this new
value, the calculation does not converge. What may be happening?
<BR><BR>Regards, Alvaro<BR><BR>A. S. Santos<BR><BR>--- Em <B>qui,
13/8/09, Álvaro Alves <I><<A
href="mailto:asafis@yahoo.com.br">asafis@yahoo.com.br</A>></I></B>
escreveu:<BR>
<BLOCKQUOTE
style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><FONT
size=2 face=Arial></FONT><BR>De: Álvaro Alves <<A
href="mailto:asafis@yahoo.com.br">asafis@yahoo.com.br</A>><BR>Assunto:
[Pw_forum] scf<BR>Para: "pw" <pw_forum@pwscf.org><BR>Data:
Quinta-feira, 13 de Agosto de 2009, 17:30<BR><BR>
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vAlign=top>Hello I am doing a scf calculation system and uses
degauss = 0.003 and needed change it paar 0001. With this new
value, the calculation does not converge. What may be happening?
<BR><BR>Regards, Alvaro<BR><BR><BR></TD></TR></TBODY></TABLE><BR>
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