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Dear colleague,<br>
<br>
Did you mean that the name of your structure file differs to the name
of the directory of the calculation?<br>
If yes, you should remind that you should have the same header for the
structure file and the directory. For instance, if your structure file
is MgB2.struct then it should be contained in the directory MgB2.<br>
In contrast, if the structure file is MgB2-1.struct it should be
contained in the directory MgB2-1.<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
azar hadidi a écrit :
<blockquote cite="mid37170.65473.qm@web56112.mail.re3.yahoo.com"
type="cite"><br>
<br>
<div class="MsoNormal" dir="rtl"
style="margin: 0cm 0cm 0pt; text-align: left;" align="right"><span
dir="ltr" style=""><font size="3"><font face="Times New Roman">Dear Ph.<o:p></o:p></font></font></span></div>
<div class="MsoNormal" dir="rtl"
style="margin: 0cm 0cm 0pt; text-align: left;" align="right"><span
dir="ltr" style=""><font size="3"><font face="Times New Roman">I have
created <b>MgB<sub>2</sub>.Strauct</b> several times<b> </b>and try
to run them before deleting other files(while still other creations
exist). Now although I have deleted all of them and just remain one in
the name of <b>MgB<sub>2</sub>-1, </b>after performing <b>initial.calc</b>,
during <b>run-scf</b>, this message is appeared: <b>Error, Bad Header</b>.<o:p></o:p></font></font></span></div>
<div class="MsoNormal" dir="rtl"
style="margin: 0cm 0cm 0pt; text-align: left;" align="right"><font
size="3"><font face="Times New Roman"><span dir="ltr" style=""><span
style=""> </span>I know that this program does</span><span dir="ltr"
style="">n</span><span dir="ltr" style="">'t recognize different
routes pertinent to special structure and I out to chosen just one
correct route for it.<o:p></o:p></span></font></font></div>
<div class="MsoNormal" dir="rtl"
style="margin: 0cm 0cm 0pt; text-align: left;" align="right"><span
dir="ltr" style=""><font size="3"><font face="Times New Roman">Please guide
me how to abolish previous wrong routes.<o:p></o:p></font></font></span></div>
<div class="MsoNormal" dir="rtl"
style="margin: 0cm 0cm 0pt; text-align: left;" align="right"><span
dir="ltr" style=""><font face="Times New Roman" size="3">Thanking you
in anticipation.</font></span><span style="font-family: Lotus;"
lang="FA"><o:p></o:p></span></div>
<p> </p>
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</blockquote>
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