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

[David Foster]

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.

So, I need a way to change the output of MS Visualizer primitive atoms positions to be usable for QE.

Thanks again
 
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, 8:39 AM
 
 On Tue, 2014-05-27 at 08:21 -0700,
 David Foster wrote:
 > Dear Tone and Giovanni
 > 
 > thank you for your helps. So, how can I correct crystal
 positions by using v1, v2, and v3?
 
 My advice is the following: given the fact that ibrav>0
 cases always
 depend on the definition of the hard-coded lattices and
 conventions, I
 almost always use ibrav=0 + CELL_PARAMETERS. This way the
 user
 controls/specifies the structure the way he/she sees fit.
 
 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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