[Pw_forum] Orthogonality of wavefunctions

Bo, This is Hua Bao. I saw your post on pwforum. I tried to send a few emails to the forum but they are not appear on the email list. Do you need to do anything else to get it posted? On Thu, Oct 31, 2013 at 10:11 PM, Bo Qiu <200210qb at gmail.com> wrote: > Dear Paolo, > > Tha

[Pw_forum] Issues with Phonons

aller convergence threshold. I really hope someone can help with this issue. Thanks, Hua Bao On Sat, Nov 2, 2013 at 4:03 AM, Thierry Tsafack wrote: > > > Dear fellow QE users, > > I hope this email finds you well. > > Could you please help me fix the issues below? &

[Pw_forum] negative dielectric constant

Dear PWusers, I am trying to perform phonon calculation to thin layer silicon structure. When I do the single layer structure, the results look fine. Now I follow the same procedure and performed phonon calculation for double layer silicon. The structure is a literature reported stable structure

[Pw_forum] The output of d3x

Dear All, I am working on the anharmonic force constant calculation following example 14. Since there is not much description of the output format (let me know if I am wrong), I have to guess what the parameters are. Based on Debernardi's thesis and the discussions, I guess the code calculates C

[Pw_forum] Anharmonic force constants (example 14)

Dear QE-users, I am interested in phonon lifetime calculations. Before posting this question, I have read the related posts and Debernardi' thesis. There two questions. I would really appreciate if anyone can help with any of these questions. 1. Is it possible to instruct d3.x program to output

[Pw_forum] electron-phonon matrix element - relationship between npert and nu

Dear Paolo and QE-users, The electron-phonon matrix element is written in terms of ibnd, jbnd, ik, ipert+imode0. (in elphon file) Based on your discussion with Ajit, I realize that ipert is the number of perturbations. However, I am still having difficulty to project nirr/npert to a specific \nu.

[Pw_forum] query on e-ph matrix element

Dear QE-users and Paolo, Thanks for your explanation. Actually we can completely understand npert(irr). However, there is still difficulty for us to relate npert(irr) to a specific \nu. When we track the quantity "npert", we could not find out where it is modified (although we know it is defined

[Pw_forum] electron-phonon coupling tutorial

calculation. I am wondering how they can do that and what the formulation is for the scattering rate calculation (for electrons not exactly on the Fermi surface). Thanks, Hua On Wed, Oct 12, 2011 at 11:41 AM, Paolo Giannozzi wrote: > On Tue, 2011-10-11 at 13:31 -0400, Hua Bao wrote: > >

[Pw_forum] electron-phonon coupling tutorial

to understand the output format. I am wondering if there is any good documentation, so that I can at least make an connection between the output data of QE and the quantities such as a^2F, g, gamma, etc. Thanks, Hua Bao -- next part -- An HTML attachment was scrubbed... URL