[xcrysden] CRYSTAL03 input visualization problem

Fri, 31 Mar 2006 16:21:59 +0700

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=20

Thank for your kind reply.=20

I have applied the patches Tcl files and my problem is solved. Now I can
visualize CRYSTAL03 input with EXTERNAL Keyword using Xcrysden Graphics. =
Now
I can=92t visualize normal CRYSTAL03/98 file (i.e. No EXTERNAL Keyword) =
with
Xcrysden anymore.=20

How to correct it?

Please help me.

=20

Thank you,

With best regards

=20

Sincerely Yours

M. K. Singh wrote:

=20

>Dear All,

>I would like to visualize CRYSTAL03/98 input with keyword EXTERNAL. The

>corresponding fort.34 file for EXTERNAL format is available in the same

>directory where input file exit but I can=92t visualize it using =
Xcrysden

>code.

>Any help will be highly appreciated.

> =20

>=20

=20

Indeed, the parsing of crystal03 input files with "EXTERNAL" keyword

is not supported (I never thought about that). However the fix was quite

simple. I attach the tar-gzipped file of four patched Tcl files. Please=20

put them in

$XCRYSDEN_TOPDIR/Tcl.

=20

Then the "EXTERNAL" feature should work.

=20

Regards, Tone

=20

M. K. Singh

Scientific Officer

Laser Materials Development and Device Division

Centre for Advanced Technology

PO: CAT

Indore - 452 013 (MP)

INDIA

Phone No. +91-731-248-8677 (Office)

Fax     No. +91-731-248-8650 (Office)

=20

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No virus found in this outgoing message.
Checked by AVG Free Edition.
Version: 7.1.385 / Virus Database: 268.3.3/298 - Release Date: =
30/03/2006
=20
 =20

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<div class=3DSection1>

Thank for your =
kind
reply. <o:p></o:p>

I have applied =
the patches
Tcl files and my problem is solved. Now I can visualize CRYSTAL03 input =
with
EXTERNAL Keyword using Xcrysden Graphics. Now I can&#8217;t visualize =
normal
CRYSTAL03/98 file (i.e. No EXTERNAL Keyword) with Xcrysden anymore. =
<o:p></o:p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New Roman"'>How to correct =
it?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New Roman"'>Please help =
me.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New =
Roman"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New Roman"'>Thank =
you,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New Roman"'>With best =
regards<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New =
Roman"'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"Times New =
Roman"><span
style=3D'font-size:14.0pt;font-family:"Times New Roman"'>Sincerely =
Yours<o:p></o:p></span></font></p>

M. K. Singh wrote:<o:p></o:p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;Dear All,<o:p></o:p></span></font></p>

&gt;I would like to visualize CRYSTAL03/98 input with =
keyword
EXTERNAL. The<o:p></o:p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;corresponding fort.34 file for EXTERNAL format is
available in the same<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;directory where input file exit but I can&#8217;t =
visualize
it using Xcrysden<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;code.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;Any help will be highly =
appreciated.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;&nbsp; <o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>&gt;<o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>Indeed, the parsing of crystal03 input files with
&quot;EXTERNAL&quot; keyword<o:p></o:p></span></font></p>

is not supported (I never thought about that). However =
the
fix was quite<o:p></o:p>

simple. I attach the tar-gzipped file of four patched =
Tcl
files. Please <o:p></o:p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>put them in<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>$XCRYSDEN_TOPDIR/Tcl.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>Then the &quot;EXTERNAL&quot; feature should =
work.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'text-autospace:none'><font size=3D4 =
color=3Dblack
face=3D"Times New Roman"><span =
style=3D'font-size:14.0pt;font-family:"Times New Roman";
color:windowtext'>Regards, Tone<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D3 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal><u><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:13.5pt'>M. K. Singh</span></font><o:p></o:p></u></p>

<p class=3DMsoNormal><u><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:13.5pt'>Scientific =
Officer</span></font><o:p></o:p></u></p>

<p class=3DMsoNormal><u><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:13.5pt'>Laser Materials Development and Device =
Division<o:p></o:p></span></font></u></p>

<p class=3DMsoNormal><u><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:13.5pt'>Centre for Advanced =
Technology</span></font><o:p></o:p></u></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
style=3D'font-size:13.5pt;color:windowtext'><ns0:place =
w:insAuthor=3D"mksingh"
 w:insDate=3D"2006-03-31T16:14:00Z" w:endInsAuthor=3D"mksingh"
 w:endInsDate=3D"2006-03-31T16:14:00Z"><st1:place w:st=3D"on"><u><font =
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  =
style=3D'color:black'>PO</span></font></u></st1:place></ns0:place></span>=
</font><u><font
size=3D4><span style=3D'font-size:13.5pt'>: =
CAT</span></font><o:p></o:p></u></p>

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 w:insDate=3D"2006-03-31T16:14:00Z" w:endInsAuthor=3D"mksingh"
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w:st=3D"on"><u><font
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style=3D'color:black'>Indore</span></font></u></st1:place></st1:City></ns=
0:place></ns0:City></span></font><u><font
size=3D4><span style=3D'font-size:13.5pt'>&nbsp;- 452 013 =
(MP)</span></font><o:p></o:p></u></p>

<p class=3DMsoNormal><font size=3D4 color=3Dblack face=3D"sans =
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  w:insDate=3D"2006-03-31T16:14:00Z" w:endInsAuthor=3D"mksingh"
  w:endInsDate=3D"2006-03-31T16:14:00Z"><st1:country-region =
w:st=3D"on"><st1:place
   w:st=3D"on"><u><font color=3Dblack><span =
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gion></ns0:place></ns0:country-region></span></font><u><o:p></o:p></u></p=
>

<p class=3DMsoNormal><u><font size=3D4 color=3Dblack face=3D"sans =
serif"><span
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serif"><span
style=3D'font-size:13.5pt'>Fax&nbsp;&nbsp;&nbsp;&nbsp; No. =
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(Office)</span></font></u><o:p></o:p></p>

</div>

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