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

[Tone Kokalj]

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)

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