The Hessian matrix is the matrix of interatomic force constants, calculated by ph.x using density-functional perturbation theory - SB
On Sep 28, 2010, at 2:43 PM, Ihsan Erikat wrote: > Dear all > after performing bfgs relaxation where can I find Hessian matrix . I try to > search in the outdirectory (tmp) at prefix.hess file but I can`t find it, > where I can find this matrix . > best regards > Ihsan Erikat > Jordan University > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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/20100928/684fe99c/attachment.htm