[Pw_forum] PLEASE, USE MESSAGE-SPECIFIC "subject" HEADERS - Re: Pw_forum Digest, Vol 36, Issue 21

Stefano Baroni baroni at sissa.it
Tue Jun 8 07:50:16 CEST 2010

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)

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