[Pw_forum] how to convert crystal description

[Paolo Giannozzi]

On Tuesday 30 May 2006 11:55, sun jason wrote:

> how to calculate a, b, c, and alpha, beta, gamma, if I want to
> describe the structure ?

a, b, c = modules of first, second, third vector respectively
(in A, not a.u.)
cos(ab) = cosine of the angle between first and second vector
and so on
ibrav=14 (triclinic) always works
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy