As a matter of courtesy to other members of the forum, please take the time to write a regular post (specifying a meaningful "subject" field), rather than hitting hurriedly "reply" to a blulky digest mailing.
On Jun 8, 2010, at 6:17 AM, Thaneshwor Kaloni wrote: > > Dear all > How one can calculate the cell parameter in hexagonal lattice as with any other lattice. you have to minimize the crystal energy as a function of the crystal volume and of all the internal degrees of freedom of the unit cell (positions of the atoms in the lattice basis) > and is there any relation between ecutwfc and lattice parameter. NO - ecutwfc is a property of the PW basis set, which only depends on the type of pseudopotential(s) in use. Best wishes, Stefano B --- 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/20100608/20692189/attachment.htm
