[xcrysden] XCrysden "Save Current State and Structure" on Mac OSX

[Zhu, Jianxin]

Dear Tone, 

Sorry for the delay in reply.

Motivated by your point on roundoff/resolution issue, I looked back into
the wien2k structure file and found that the TiC.struct file, which was
giving me incomplete picture on my cluster, has a different number of
digits (for lattice constants) from the one giving me a complete picture
on my macbook pro. After I corrected the digits, the program just gave me
back a complete picture. By this, I would say the program (1.5.53) works
great! 

Thank you very much for going through this issue with me.

Best regards,

Jianxin



-----Original Message-----
From: Tone Kokalj <tone.kokalj at ijs.si>
Organization: J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Reply-To: <tone.kokalj at ijs.si>, XCrySDen mailing list
<xcrysden at democritos.it>
Date: Tue, 29 Jan 2013 14:35:06 +0100
To: <xcrysden at democritos.it>
Subject: Re: [xcrysden] XCrysden "Save Current State and Structure" on Mac
OSX

>On Thu, 2013-01-24 at 21:32 +0000, Zhu, Jianxin wrote:
>> With your new xcAppInit.c, the reported issue is gone. And when I
>>execute
>> "xcrysden -s TiC.xcrysden" and the program takes the pictures back fully
>> and completely. 
>
>Very good. Hence this bug has been solved!
>
>> On the other hand, as I reported before, although I don't have crash
>>issue
>> with the program (same version of 1.5.53) on my linux cluster when I do
>> XCrysden "Save Current State and Structure", the execution of "xcrysden
>>-s
>> TiC.xcrysden" does not give me back a complete picture. In a separate
>> message, I will attach one picture for your perusal.
>> I wish you have a solution to it.
>
>This is a very funny manifestation of the roundoff problem. It happens
>from time to time (and  it has been reported several times). In your
>"incomplete" picture you will notice that some atoms at the "border" are
>missing (these are periodic replicas). If you multiply the structure
>(menu: Modify-->Number of Units drawn), then those atoms will appear
>there. However, this roundoff problem is annoying and I could get rid of
>it by reducing the precision in your TiC.xcrysden structure part of the
>file, i.e.:
>
>set xsfStructure {
>CRYSTAL
>PRIMVEC
>   2.23385     2.23385     0.00000
>   2.23385     0.00000     2.23385
>   0.00000     2.23385     2.23385
>CONVVEC
>   4.46770     0.00000     0.00000
>   0.00000     4.46770     0.00000
>   0.00000     0.00000     4.46770
>PRIMCOORD
>2 1
> 22       0.00000     0.0000000000     0.0000000000
>  6       2.23385     0.0000000000     0.0000000000
>}
>
>Regards,
>-- 
>Anton Kokalj
>J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>(tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
>Please, if possible, avoid sending me Word or PowerPoint attachments.
>See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
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