[xcrysden] (no subject)

ÖßÂ@·£ xcrysden@democritos.it
Thu, 3 Nov 2005 19:27:52 +0800


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Hi everybody

I have a problem about XSF format. I can't describe correctly crytal =
structure of Cu2O by using only one PRIMVEC coordinate with XSF format.

How can I describe correctly carystal structure of Cu2O with XSF format =
?


The example of Cu2O in crystal input file  as below

Cuprite- Cu2O
CRYSTAL
0   0   0
208         (space group 208, P42 32, cubic)
4.27        (angstrom)
2            =20
8      .0  .0  .0
29   .25  .25  .25

Thanks=20

Sincerely,

                                                                       =20

Jun-Nan Nian, Ph.D. candidate

Department of Chemical Engineering

National Cheng Kung University

Tainan 70101, Taiwan

E-mail: n3892116@ccmail.ncku.edu.tw=20

Tel: 886-6-2385371

Fax: 886-6-2344496



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<BODY bgColor=3D#ffffff>
<DIV><FONT size=3D2>Hi everybody</FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2>I have a problem about XSF format. I =
can't&nbsp;describe=20
correctly crytal structure of Cu2O by using only one PRIMVEC coordinate =
with XSF=20
format.</FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2>How can I describe correctly carystal structure of =
Cu2O with=20
XSF format ?</FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2>The example of Cu2O in crystal input file&nbsp; as=20
below</FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2>Cuprite- Cu2O</FONT></DIV>
<DIV><FONT size=3D2>CRYSTAL</FONT></DIV>
<DIV><FONT size=3D2>0&nbsp;&nbsp; 0&nbsp;&nbsp; 0</FONT></DIV>
<DIV><FONT size=3D2>208&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
(space=20
group 208, P<FONT size=3D1>42</FONT> 32, cubic)</FONT></DIV>
<DIV><FONT size=3D2>4.27&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
(angstrom)</FONT></DIV>
<DIV><FONT=20
size=3D2>2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;</FONT></DIV>
<DIV><FONT size=3D2>8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; .0&nbsp; .0&nbsp;=20
.0</FONT></DIV>
<DIV><FONT size=3D2>29&nbsp;&nbsp; .25&nbsp; .25&nbsp; .25</FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2>Thanks </FONT></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN lang=3DEN-US=20
style=3D"mso-font-kerning: 0pt"><FONT=20
face=3D"Times New Roman">Sincerely,<?xml:namespace prefix =3D o ns =3D=20
"urn:schemas-microsoft-com:office:office" =
/><o:p></o:p></FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN lang=3DEN-US=20
style=3D"mso-font-kerning: 0pt"><FONT face=3D"Times New Roman"><SPAN=20
style=3D"mso-tab-count: =
9">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
</SPAN><o:p></o:p></FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman">Jun-Nan Nian, Ph.D. candidate</FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman">Department of Chemical =
Engineering</FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman"><?xml:namespace prefix =3D st1 ns =3D=20
"urn:schemas-microsoft-com:office:smarttags" /><st1:place=20
w:st=3D"on"><st1:PlaceName w:st=3D"on">National</st1:PlaceName> =
<st1:PlaceName=20
w:st=3D"on">Cheng</st1:PlaceName> <st1:PlaceName =
w:st=3D"on">Kung</st1:PlaceName>=20
<st1:PlaceType=20
w:st=3D"on">University</st1:PlaceType></st1:place></FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman"><st1:place w:st=3D"on"><st1:City=20
w:st=3D"on">Tainan</st1:City> <st1:PostalCode =
w:st=3D"on">70101</st1:PostalCode>,=20
<st1:country-region=20
w:st=3D"on">Taiwan</st1:country-region></st1:place></FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman">E-mail: </FONT><A=20
href=3D"mailto:n3892116@ccmail.ncku.edu.tw"><FONT=20
face=3D"Times New Roman">n3892116@ccmail.ncku.edu.tw</FONT></A><FONT=20
face=3D"Times New Roman"> </FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman">Tel: 886-6-2385371</FONT></SPAN></P>
<P class=3DMsoNormal style=3D"MARGIN: 0cm 0cm 0pt"><SPAN =
lang=3DEN-US><FONT=20
face=3D"Times New Roman">Fax: 886-6-2344496</FONT></SPAN></P></DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV>
<DIV><FONT size=3D2></FONT>&nbsp;</DIV></BODY></HTML>

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