[xcrysden] (no subject)
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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> </DIV>
<DIV><FONT size=3D2>I have a problem about XSF format. I =
can't describe=20
correctly crytal structure of Cu2O by using only one PRIMVEC coordinate =
with XSF=20
format.</FONT></DIV>
<DIV><FONT size=3D2></FONT> </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> </DIV>
<DIV><FONT size=3D2></FONT> </DIV>
<DIV><FONT size=3D2>The example of Cu2O in crystal input file as=20
below</FONT></DIV>
<DIV><FONT size=3D2></FONT> </DIV>
<DIV><FONT size=3D2>Cuprite- Cu2O</FONT></DIV>
<DIV><FONT size=3D2>CRYSTAL</FONT></DIV>
<DIV><FONT size=3D2>0 0 0</FONT></DIV>
<DIV><FONT size=3D2>208 =
(space=20
group 208, P<FONT size=3D1>42</FONT> 32, cubic)</FONT></DIV>
<DIV><FONT size=3D2>4.27 =20
(angstrom)</FONT></DIV>
<DIV><FONT=20
size=3D2>2 &nb=
sp; </FONT></DIV>
<DIV><FONT size=3D2>8 .0 .0 =20
.0</FONT></DIV>
<DIV><FONT size=3D2>29 .25 .25 .25</FONT></DIV>
<DIV><FONT size=3D2></FONT> </DIV>
<DIV><FONT size=3D2>Thanks </FONT></DIV>
<DIV><FONT size=3D2></FONT> </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"> &nbs=
p;  =
; =
&=
nbsp; &n=
bsp; =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> </DIV>
<DIV><FONT size=3D2></FONT> </DIV></BODY></HTML>
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