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

[David Foster]

 Dear Prof. Kokalj

Maybe this question bored you, but it is important for me. Sorry for any inconvenience. 

Would you please give me more information that how to recognize the difference in the lattice definition. If I am right in both softwares (QE and MS) A=B<C. 

So, how did you recognize the difference? 

Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Wed, 5/28/14, 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: Wednesday, May 28, 2014, 9:25 AM
 
 On Wed, 2014-05-28 at 08:51 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you very much for your kindness. I checked the
 positions that I gathered from MS Visualizer to prepare
 ibrav=7 input. 
 
 Don't know what is MS Visualizer. Anyway I took a closer
 look and
 realized that the problem is the lattice definition, which
 is different
 in the two cases (MS Visualizer vs QE). All you need to do
 is to swap
 the columns, i.e., this will work for ibrav=7:
 
 ATOMIC_POSITIONS crystal
   Ba    0.00000   
 0.00000   0.00000
   As    0.00000   
 0.34710   0.34710
   As    0.00000   
 0.65290   0.65290
   Ni    0.50000   
 0.75000   0.25000
   Ni    0.50000   
 0.25000   0.75000
 
 
 Regards, Tone
 -- 
 Anton Kokalj
 J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
 (tel: +386-1-477-3523 // fax:+386-1-477-3822)
 
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