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

On Wed, 2014-05-28 at 10:43 -0700, David Foster wrote: > 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

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

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

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

Dear Tone Thank you. It was very helpful. Regards David Foster Ph.D. Student of Chemistry On Wed, 5/28/14, Tone Kokalj wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly To: pw_forum at pwscf.org Date

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

] 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 f

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

Dear Prof. Kokalj Thank you for your help. The problem is solved with your help. Thanks again. Regards David Foster Ph.D. Student of Chemistry On Wed, 5/28/14, Tone Kokalj wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure

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

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 wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

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

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 in cases which there are symmetry, increases speed of calculations. In this case, one way to convert is this: first convert from

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

On Tue, 5/27/14, Tone Kokalj 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 P

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

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

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

On Tue, 2014-05-27 at 06:48 -0700, David Foster wrote: > Dear users > > The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) > are: > > Ba (2a): 0, 0, 0 > As (4e): 0, 0, 0.3471 > Ni(4d): 0, 0.5, 0.25 > > In addition to what Giovanni just said You may

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

Dear David, I think that the relative (crystal) coordinates that you write for the 5-atom cell are still expressed in terms of the conventional cell (the one with vectors (a,0,0), (0,a,0), (0,0,c). This is the cell used in the case ibrav=14, reason for which you get the correct structure.

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

David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Tone Kokalj 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

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

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

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

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

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

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

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

Dear users The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) are: Ba (2a): 0, 0, 0 As (4e): 0, 0, 0.3471 Ni(4d): 0, 0.5, 0.25 I used MS Visualizer to build the conventional tetragonal cell (a = b = 4.1474 c = 11.619). After seeing the structure with MS, I