From xcrysden@democritos.it  Mon Oct  2 18:16:37 2006
From: xcrysden@democritos.it (lan haiping)
Date: Tue, 3 Oct 2006 01:16:37 +0800
Subject: [xcrysden] failure to set isovalue under linux
Message-ID: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>

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Hi,

  I am a user of XCrySDen.  I just came to a trouble with isosurface
setting.  I run the command 'xcrysden --xsf file.xsf' to display isosurface
of atom orbital.  xcrysden could  display crystal strucuture successful ,
but no isosurface .
Then i refered to tools/data_grid and tried to input a value for isovalue.
But no response to my input number.

Could you please help me out ?  the version of XcrySDen is 1.4.1.

Regards,
Hai-Ping

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<div>Hi, </div>
<div>&nbsp;</div>
<div>&nbsp; I am a user of XCrySDen.&nbsp; I just came to a trouble with isosurface setting.&nbsp; I run the command 'xcrysden --xsf file.xsf' to display isosurface of atom orbital.&nbsp; xcrysden could&nbsp; display crystal strucuture successful , but no isosurface . 
</div>
<div>Then i refered to tools/data_grid and tried to input a value for isovalue. But no response to my input number.</div>
<div>&nbsp;</div>
<div>Could you please help me out ?&nbsp; the version of XcrySDen is 1.4.1.</div>
<div>&nbsp;</div>
<div>Regards,</div>
<div>Hai-Ping</div>

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From xcrysden@democritos.it  Thu Oct 12 03:17:47 2006
From: xcrysden@democritos.it (lyw1983)
Date: Thu, 12 Oct 2006 10:17:47 +0800 (CST)
Subject: [xcrysden] how to use the AdvGeom and properities in
 the Xcrysden?
Message-ID: <452DA5CB.000001.30891@bj163app109.163.com>

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Dear users:
  I'm a new user of Xcrysden, I install it succesfully, but after i open a structure file, the AdvGeom and properities functions can't be used, I think I shoule install something else, but I don't what shoule be installed, could anyone tell me about it! 
  Thanks very much!
  Good lucks!
 
 
 
 
 
 
 
 

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<DIV>Dear users:</DIV>
<DIV>&nbsp; I'm a new user of Xcrysden, I install it succesfully, but&nbs=
p;after i open a structure file, the AdvGeom and properities functions ca=
n't be used, I think I shoule install something else, but I don't what sh=
oule be installed, could anyone tell me about it! </DIV>
<DIV>&nbsp; Thanks very much!</DIV>
<DIV>&nbsp;&nbsp;Good lucks!</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV >&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV ></DIV><br><!-- footer --><br><br><br><br><br><div style=3D"border-b=
ottom:1px solid #999"></div><br>=0A=0A=09<font color=3D"black" style=3D"f=
ont-size:14.8px">=C3=C0 =C5=AE =BF=D6 =B2=C0 =B0=DC =BC=D2 =D0=E3 ( =D7=E9=
 =CD=BC ) </font> =0A=09<br>=0A=09 <a href=3D"http://adtaobao.allyes.com/=
main/adfclick?db=3Dadtaobao&bid=3D600,597,58&cid=3D29985,198,1&sid=3D3250=
1&show=3Dignore&url=3Dhttp://www.taobao.com/vertical/lady/pro.php" target=
=3D"_blank" style=3D"font-size:13px;line-height:160%;color:blue">=B6=C0 =BC=
=D2 =C5=FB =C2=B6 ! =D0=A1 =D7=CA =C5=AE =C8=CB 8 =B8=F6 =BE=F8 =B6=A5 =D2=
=FE =C3=D8 =B5=C4 =C8=A4 =CA=C2 ( =D7=E9 =CD=BC ) =0A</a>=0A=0A
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From xcrysden@democritos.it  Fri Oct 13 17:27:26 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Fri, 13 Oct 2006 18:27:26 +0200
Subject: [xcrysden] About the atom label display
In-Reply-To: <451AA1CD.8090402@mail.ustc.edu.cn>
References: <451AA1CD.8090402@mail.ustc.edu.cn>
Message-ID: <1160756846.5900.17.camel@localhost.localdomain>

> Dear all,
>    Can xcrysden display the sequence numbers of atoms?

It can display the sequence number of individual atoms.

To achieve this select the "Display-->Unit of Repetition ...
-->Translational Asymmetric Unit" (or click on the 2nd icon from the
left at the bottom of the xcrysden main window). 

Then click on the left-most button  at the bottom of the xcrysden main
window that is named "AtomInfo". Then mouse click the individual atoms.
The first number that appears in the "Atom Info" window (ID-column) is
the sequence number.

Regards, Tone


From xcrysden@democritos.it  Fri Oct 13 17:31:01 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Fri, 13 Oct 2006 18:31:01 +0200
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
Message-ID: <1160757061.5900.22.camel@localhost.localdomain>

>  
>   I am a user of XCrySDen.  I just came to a trouble with isosurface
> setting.  I run the command 'xcrysden --xsf file.xsf' to display
> isosurface of atom orbital.  xcrysden could  display crystal
> strucuture successful , but no isosurface . 
> Then i refered to tools/data_grid and tried to input a value for
> isovalue. But no response to my input number.

The number you input should be within the min-max range, otherwise
xcrysden will complain. 

Note also that when you input the isovalue number, you should
mouse-click the "Submit" button (it is located at the bottom right of
the "Isosurface control" window). Only then xcrysden will calculate the
isosurface.

Regards, Tone


From xcrysden@democritos.it  Fri Oct 13 17:32:18 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Fri, 13 Oct 2006 18:32:18 +0200
Subject: [xcrysden] how to use the AdvGeom and properities in the
 Xcrysden?
In-Reply-To: <452DA5CB.000001.30891@bj163app109.163.com>
References: <452DA5CB.000001.30891@bj163app109.163.com>
Message-ID: <1160757138.5900.25.camel@localhost.localdomain>

On Thu, 2006-10-12 at 10:17 +0800, lyw1983 wrote:
> Dear users:
>   I'm a new user of Xcrysden, I install it succesfully, but after i
> open a structure file, the AdvGeom and properities functions can't be
> used, 

The AdvGeom and Properties menus are active only when you also have the
CRYSTAL program (http://www.crystal.unito.it/).

Regards, Tone
> 


From xcrysden@democritos.it  Fri Oct 13 18:14:09 2006
From: xcrysden@democritos.it (lan haiping)
Date: Sat, 14 Oct 2006 01:14:09 +0800
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <1160757061.5900.22.camel@localhost.localdomain>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
 <1160757061.5900.22.camel@localhost.localdomain>
Message-ID: <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>

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Dear Tone,
thank you.

But my situation is not all of you described.
I cannot input any number in the window of isovalue, not problems such as
wrong range of isovalues.
I donot know why, since other functions of XCrySDen  are ok.


Regards,

hai-ping

On 10/14/06, Tone Kokalj <tone.kokalj@ijs.si> wrote:
>
>
> >
> >   I am a user of XCrySDen.  I just came to a trouble with isosurface
> > setting.  I run the command 'xcrysden --xsf file.xsf' to display
> > isosurface of atom orbital.  xcrysden could  display crystal
> > strucuture successful , but no isosurface .
> > Then i refered to tools/data_grid and tried to input a value for
> > isovalue. But no response to my input number.
>
> The number you input should be within the min-max range, otherwise
> xcrysden will complain.
>
> Note also that when you input the isovalue number, you should
> mouse-click the "Submit" button (it is located at the bottom right of
> the "Isosurface control" window). Only then xcrysden will calculate the
> isosurface.
>
> Regards, Tone
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>

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<div>Dear Tone,</div>
<div>thank you.</div>
<div>&nbsp;</div>
<div>But my situation is not all of you described.</div>
<div>I cannot input any number in the window of isovalue, not problems such as wrong range of isovalues.</div>
<div>I donot know why, since other functions of XCrySDen&nbsp; are ok.<br>&nbsp;</div>
<div>&nbsp;</div>
<div>Regards,</div>
<div>&nbsp;</div>
<div>hai-ping<br>&nbsp;</div>
<div><span class="gmail_quote">On 10/14/06, <b class="gmail_sendername">Tone Kokalj</b> &lt;<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>&gt;<br>&gt;&nbsp;&nbsp; I am a user of XCrySDen.&nbsp;&nbsp;I just came to a trouble with isosurface<br>&gt; setting.&nbsp;&nbsp;I run the command 'xcrysden --xsf 
file.xsf' to display<br>&gt; isosurface of atom orbital.&nbsp;&nbsp;xcrysden could&nbsp;&nbsp;display crystal<br>&gt; strucuture successful , but no isosurface .<br>&gt; Then i refered to tools/data_grid and tried to input a value for<br>&gt; isovalue. But no response to my input number.
<br><br>The number you input should be within the min-max range, otherwise<br>xcrysden will complain.<br><br>Note also that when you input the isovalue number, you should<br>mouse-click the &quot;Submit&quot; button (it is located at the bottom right of
<br>the &quot;Isosurface control&quot; window). Only then xcrysden will calculate the<br>isosurface.<br><br>Regards, Tone<br><br>_______________________________________________<br>XCrySDen mailing list<br><a href="mailto:XCrySDen@democritos.it">
XCrySDen@democritos.it</a><br><a href="http://www.democritos.it/mailman/listinfo/xcrysden">http://www.democritos.it/mailman/listinfo/xcrysden</a><br></blockquote></div><br>

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From xcrysden@democritos.it  Fri Oct 13 18:50:36 2006
From: xcrysden@democritos.it (Hongjun Xiang)
Date: Fri, 13 Oct 2006 13:50:36 -0400
Subject: [xcrysden] About the atom label display
In-Reply-To: <360756888.24558@ustc.edu.cn>
References: <451AA1CD.8090402@mail.ustc.edu.cn> <360756888.24558@ustc.edu.cn>
Message-ID: <452FD1EC.9030609@mail.ustc.edu.cn>

Dear Tone,
Thanks a lot for your reply.

Best regards,
Hongjun Xiang

Tone Kokalj wrote:
>> Dear all,
>>    Can xcrysden display the sequence numbers of atoms?
>>     
>
> It can display the sequence number of individual atoms.
>
> To achieve this select the "Display-->Unit of Repetition ...
> -->Translational Asymmetric Unit" (or click on the 2nd icon from the
> left at the bottom of the xcrysden main window). 
>
> Then click on the left-most button  at the bottom of the xcrysden main
> window that is named "AtomInfo". Then mouse click the individual atoms.
> The first number that appears in the "Atom Info" window (ID-column) is
> the sequence number.
>
> Regards, Tone
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>   


From xcrysden@democritos.it  Tue Oct 17 09:00:10 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Tue, 17 Oct 2006 10:00:10 +0200
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
 <1160757061.5900.22.camel@localhost.localdomain>
 <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>
Message-ID: <1161072010.5919.9.camel@localhost.localdomain>

On Sat, 2006-10-14 at 01:14 +0800, lan haiping wrote:
> Dear Tone,
> thank you.
>  
> But my situation is not all of you described.
> I cannot input any number in the window of isovalue, not problems such
> as wrong range of isovalues.

Is this the only window that you cannot input the numbers? 
Please check if you can input numbers in other windows (for example in
Modify0-->Atomic Radii)

Such kind of problem has been reported before, however I don't know what
is the reason.

Among possible reasons is that you have opened some other xcrysden's
toplevel window, which grabs the input events. In such a case you cannot
type nor click on other xcrysden windows.

Regards, Tone
> 


From xcrysden@democritos.it  Wed Oct 18 13:55:30 2006
From: xcrysden@democritos.it (lan haiping)
Date: Wed, 18 Oct 2006 20:55:30 +0800
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <1161072010.5919.9.camel@localhost.localdomain>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
 <1160757061.5900.22.camel@localhost.localdomain>
 <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>
 <1161072010.5919.9.camel@localhost.localdomain>
Message-ID: <c92002fa0610180555t940fbc6s1d340c09675b604b@mail.gmail.com>

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Dear Tone,
this situation i also came to yesterday for view  bxsf format file, i.e. i
canot input fermilevel
for fermi surface plotting.

for plotting isosurface or fermi surface , i donot yet open other related
proprammes.
when i view these files, i just use cmd "xcrysden ---xsf or  --bxsf
file.input" to open
input files.

i then check the example you recommended last mail, and found i cannot
modify or input number in all these window.

Thanks

Regards,

hai-ping

On 10/17/06, Tone Kokalj <tone.kokalj@ijs.si> wrote:
>
> On Sat, 2006-10-14 at 01:14 +0800, lan haiping wrote:
> > Dear Tone,
> > thank you.
> >
> > But my situation is not all of you described.
> > I cannot input any number in the window of isovalue, not problems such
> > as wrong range of isovalues.
>
> Is this the only window that you cannot input the numbers?
> Please check if you can input numbers in other windows (for example in
> Modify0-->Atomic Radii)
>
> Such kind of problem has been reported before, however I don't know what
> is the reason.
>
> Among possible reasons is that you have opened some other xcrysden's
> toplevel window, which grabs the input events. In such a case you cannot
> type nor click on other xcrysden windows.
>
> Regards, Tone
> >
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>

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<div>Dear Tone,</div>
<div>this situation i also came to yesterday for view &nbsp;bxsf format file, i.e. i canot input fermilevel </div>
<div>for fermi surface plotting.<br>&nbsp;</div>
<div>for plotting isosurface or fermi surface , i donot yet open other related proprammes.</div>
<div>when i view these files, i just use cmd &quot;xcrysden ---xsf or&nbsp; --bxsf&nbsp; file.input&quot; to open </div>
<div>input files.<br>&nbsp;</div>
<div>i then check the example you recommended last mail, and found i cannot </div>
<div>modify or input number in all these window.</div>
<div>&nbsp;</div>
<div>Thanks</div>
<div>&nbsp;</div>
<div>Regards,</div>
<div>&nbsp;</div>
<div>hai-ping</div>
<div>&nbsp;</div>
<div><span class="gmail_quote">On 10/17/06, <b class="gmail_sendername">Tone Kokalj</b> &lt;<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Sat, 2006-10-14 at 01:14 +0800, lan haiping wrote:<br>&gt; Dear Tone,<br>&gt; thank you.<br>&gt;<br>&gt; But my situation is not all of you described.
<br>&gt; I cannot input any number in the window of isovalue, not problems such<br>&gt; as wrong range of isovalues.<br><br>Is this the only window that you cannot input the numbers?<br>Please check if you can input numbers in other windows (for example in
<br>Modify0--&gt;Atomic Radii)<br><br>Such kind of problem has been reported before, however I don't know what<br>is the reason.<br><br>Among possible reasons is that you have opened some other xcrysden's<br>toplevel window, which grabs the input events. In such a case you cannot
<br>type nor click on other xcrysden windows.<br><br>Regards, Tone<br>&gt;<br><br>_______________________________________________<br>XCrySDen mailing list<br><a href="mailto:XCrySDen@democritos.it">XCrySDen@democritos.it</a>
<br><a href="http://www.democritos.it/mailman/listinfo/xcrysden">http://www.democritos.it/mailman/listinfo/xcrysden</a><br></blockquote></div><br>

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From xcrysden@democritos.it  Wed Oct 25 09:52:15 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Wed, 25 Oct 2006 10:52:15 +0200 (CEST)
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <c92002fa0610180555t940fbc6s1d340c09675b604b@mail.gmail.com>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
 <1160757061.5900.22.camel@localhost.localdomain>
 <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>
 <1161072010.5919.9.camel@localhost.localdomain>
 <c92002fa0610180555t940fbc6s1d340c09675b604b@mail.gmail.com>
Message-ID: <47023.84.41.36.52.1161766335.squirrel@nabiralnik.ijs.si>

>
> i then check the example you recommended last mail, and found i cannot
> modify or input number in all these window.

Such a problem has been reported before, but I don't know what is the
reason. A few months ago, Eyvaz Isaev reported this:

> There was a quite strange story reading the original
> mail of Hiromasa. I started reading the mail and just
> a few minutes I realized that my keyboard does not
> work, too.  Though, a mice worked well.
> Nothing helped until I rebooted SuSe10.1!!!
> Sure, I am not a Linux guru, but not a beginner. It
> might be that I missed something.


Regards, Tone


From xcrysden@democritos.it  Wed Oct 25 10:09:55 2006
From: xcrysden@democritos.it (lan haiping)
Date: Wed, 25 Oct 2006 17:09:55 +0800
Subject: [xcrysden] failure to set isovalue under linux
In-Reply-To: <47023.84.41.36.52.1161766335.squirrel@nabiralnik.ijs.si>
References: <c92002fa0610021016v5e4ff1aetb96dfbfc8954b304@mail.gmail.com>
 <1160757061.5900.22.camel@localhost.localdomain>
 <c92002fa0610131014l6c8c6d44scb22ea0e07892db6@mail.gmail.com>
 <1161072010.5919.9.camel@localhost.localdomain>
 <c92002fa0610180555t940fbc6s1d340c09675b604b@mail.gmail.com>
 <47023.84.41.36.52.1161766335.squirrel@nabiralnik.ijs.si>
Message-ID: <c92002fa0610250209o271905fexb6d9c3728972f44a@mail.gmail.com>

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Thanks, Tone.

Anyway, xcrysden could be worked well in cygwin..

regards,
hai-ping



On 10/25/06, Tone Kokalj <tone.kokalj@ijs.si> wrote:
>
> >
> > i then check the example you recommended last mail, and found i cannot
> > modify or input number in all these window.
>
> Such a problem has been reported before, but I don't know what is the
> reason. A few months ago, Eyvaz Isaev reported this:
>
> > There was a quite strange story reading the original
> > mail of Hiromasa. I started reading the mail and just
> > a few minutes I realized that my keyboard does not
> > work, too.  Though, a mice worked well.
> > Nothing helped until I rebooted SuSe10.1!!!
> > Sure, I am not a Linux guru, but not a beginner. It
> > might be that I missed something.
>
>
> Regards, Tone
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>

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<div>Thanks, Tone.</div>
<div>&nbsp;</div>
<div>Anyway, xcrysden could be worked well in cygwin..</div>
<div>&nbsp;</div>
<div>regards,</div>
<div>hai-ping</div>
<div><br><br>&nbsp;</div>
<div><span class="gmail_quote">On 10/25/06, <b class="gmail_sendername">Tone Kokalj</b> &lt;<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">&gt;<br>&gt; i then check the example you recommended last mail, and found i cannot<br>&gt; modify or input number in all these window.
<br><br>Such a problem has been reported before, but I don't know what is the<br>reason. A few months ago, Eyvaz Isaev reported this:<br><br>&gt; There was a quite strange story reading the original<br>&gt; mail of Hiromasa. I started reading the mail and just
<br>&gt; a few minutes I realized that my keyboard does not<br>&gt; work, too.&nbsp;&nbsp;Though, a mice worked well.<br>&gt; Nothing helped until I rebooted SuSe10.1!!!<br>&gt; Sure, I am not a Linux guru, but not a beginner. It<br>
&gt; might be that I missed something.<br><br><br>Regards, Tone<br><br>_______________________________________________<br>XCrySDen mailing list<br><a href="mailto:XCrySDen@democritos.it">XCrySDen@democritos.it</a><br><a href="http://www.democritos.it/mailman/listinfo/xcrysden">
http://www.democritos.it/mailman/listinfo/xcrysden</a><br></blockquote></div><br>

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