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://pwscf.org/pipermail/pw_forum/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://pwscf.org/pipermail/pw_forum/attachments/20140528/c023eedd/attachment-0001.bin
