[Pw_forum] a question about the structure optim

[Paolo Giannozzi]

On Friday 14 October 2005 09:03, li yan wrote:

> dear Polo,

messages to pw_forum are addressed to everybody, not to
a single person. The next messages addressed to me are
guaranteed not to get any answer from me.

> My questions are that why the total force  and P is so large

most likely, because your structure is far from equilibrium.
DId you check your structure with xcrysden? Is the cutoff
appropriate (for P in particular)?

> and why the  pwscf can't find 12 symmetry operations.

most likely, because you used too few significant figures in
atomic positions. It is explained in detail in the manual

Paolo

-- 
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