[Pw_forum] rdiaghg in pw.x -- NEB

[Paolo Giannozzi]

On Sunday 20 February 2005 21:15, aaron at chips.ncsu.edu wrote:

> DPOTRF : 2538-2148
> The matrix (ARG NO. 3) is not positive definite.
> The leading minor of order (205) has a nonpositive determinant.

I am afraid you are out of luck. For some reason your overlap
matrix (appearing in the ultrasoft pseudopotential formalism)
is not positive definite as it should be. I inquired some time ago
on a similar case and couldn't find any good reason (and not 
even a bad one) for such behavior. So the only suggestion is to 
use conjugate-gradient diagonalization (slow but safe) or diis (fast
but very unsafe).

Please post from the same e-mail you used to register: posts 
appearing to come from non-registered e-mails are held for 
moderator approval. Due to the large number of spam messages, 
such posts are automatically deleted after a while.

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