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