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

[David Foster]

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. I have attached two cif files, one belonging to primitive_p1, and the other belonging to conventional_p1 (here p1 means no symmetry or all atoms). Both files I generated from MS. You can see that the lattice parameters that have been used for crystal positions of atoms (from primitive_p1.cif) all belong to the primitive. Please check the files.
If the files areopened with other programs such as Vesta, you can see the positions of file primitive_p1.cif are relative to primitive translational vectors.
It will be appreciated if you help.
PS: I generated nanotube (ibrav=12) by this method and everything is OK. If it is necessary, I can send it too.
Thanks again, and sorry for delay. 

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
 
 _______________________________________________
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
A non-text attachment was scrubbed...
Name: conventional_p1.cif
Type: x-unknown/x-cif
Size: 2148 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140528/c023eedd/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: primitive_p1.cif
Type: x-unknown/x-cif
Size: 1600 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140528/c023eedd/attachment-0001.bin>