[Pw_forum] Some electron-phonon questions

[Miguel Mart=?US-ASCII?Q?=ED?=nez]

Dear folks,

I've been doing some electron phonon coupling calculations in selected q
points, following a recent discussion between Profs. Floris and
Gianozzi. However, I still have some doubts. 

>From what I read at PW/a2fmod.f90 (use the source, Luke) it seems to
save some data from the self-consistent calculations. Is this
data-saving flag equivalent to the previous way of computing the el-ph
coupling with a second very dense non self-consistent mesh? In the case
of not being equivalent, how small are the differences?

On another ground, are displaced Monkhorst-Pack grids compatible with
electron phonon calculations? I'd say no, since the displacement is grid
dependent, and this wouldn't assure that k+q falls in a point in fine k.
Any comments?

Thanks in advance,

Miguel

----------------------------------------
Miguel Martínez Canales
Dto. Física de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------


"If you're a mad scientist, you can use
GPLv2'd software for your evil plans to
take over the world"

Linus Torvalds