On Jun 17, 2009, at 10:43 AM, Paolo Giannozzi wrote: > Huiqun Zhou wrote: > >> The straightforward approach is tedious for orthogonal, monoclinic, >> triclinic >> systems. Should the lost implementation gain in these respects? > > the lost implementation was written only for the cubic case and only > for > the bulk modulus, if I remember correctly.
of course you do do, Paolo (the implementation was yours!) > Extending it to low-symmetry > cases would also be tedious! ... and possibly worthwhile: would you volunteer, Huiqun Zhou? Have you read the PRL paper where all this is explained? Stefano --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090618/118d66f9/attachment.htm
