[Pw_forum] EXX_examples

2012-09-02 Thread Saeedeh S Ravandi
Dear Developers , Quick Question; Is the EXX routine working in version 5.0.1 ? I am trying to run EXX_examples , and it gives me error in finding HSE and PBE0 for molecules? x_gamma_extrapolation is this working for versions 5.0.1 or 4.3.2 ?? Thanks for your help -- Best Regards, Saeedeh R

[Pw_forum] london

2012-09-02 Thread bf azi
Hi Dear all What is difference between "London" and "van der Waals interactions"? Bani Adam Faculty of Science Egypt

[Pw_forum] strange results for phonon frequencies.

2012-09-02 Thread Paolo Giannozzi
On Sep 2, 2012, at 6:09 , Elie M wrote: > What is the reason for those LARGE negative values at the beginning > and the LARGE ones at the end? > it is impossible to answer without the data and without trying to reproduce them. Not that it irs possible even with the data: reproducing a large phono

[Pw_forum] london

2012-09-02 Thread Ari P Seitsonen
Dear Bani Adam, http://en.wikipedia.org/wiki/Van_der_Waals_force The "dispersion" / "London dispersion" is one of the components in the van der Waals force/interaction. The dispersion is what is usually most difficult to describe with the (semi-)local exchange-correlation functionals, b

[Pw_forum] strange results for phonon frequencies.

2012-09-02 Thread Axel Kohlmeyer
On Sun, Sep 2, 2012 at 6:09 AM, Elie M wrote: > Dear all, > > Sorry to ask so many questions about computing phonon frequencies but > recently i have got some strange results for one of the systems I am working > on. My work involves computing phonon frequencies for a 42 carbon at the > Gamma poin

[Pw_forum] strange results for phonon frequencies.

2012-09-02 Thread Elie M
d the LARGE ones at the end? Is it because mixing_beta was changed? Thanks for the help Elie KoukaesUniversity of NottinghamNG7 2RDUK -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20120902/ea1e7fd9/attachment-0002.html