[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

Dear Prof. Kokalj
Please change .bin extensions to .cif to see the files.
Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Tue, 5/27/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Tuesday, May 27, 2014, 11:56 PM
 
 On Tue, 2014-05-27 at 10:50 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you again for your guide. I usually use it, but
 introducing 0<ibrav<14 in cases which there are
 symmetry, increases speed of calculations.
 
 In this case, one way to convert is this: first convert
 from
 "crystal-conventional" coordinates to Cartesian and then
 from Cartesian
 to "crystal-primitive". This involves a bit of matrix
 algebra and
 "octave" program comes very handy in this respect.
 
 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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