giannozz at nest.sns.it
Wed Mar 7 15:04:20 CET 2007
On Mar 5, 2007, at 13:49 , Amit Kumar wrote:
> It implies that we can't see the individual electron-phonon
> matrix elements in new version.
no, it implies that results are written in a different way
> I ran an identical program of electron phonon
> calculation using la2F flag in new the version as well as
> using the old method (scf nscf without la2F).
> Surprisingly, I'm getting different results still using
> the identical input parameters for both case.
in some earlier versions, a different scheme for broadening was
used in the calculation of the 'double-delta' integrals. Presently
a simple gaussian is used (ngauss=0), while Methfessel-Paxton
broadening of order one (ngauss=1) was used instead. I don't
see any good reason to use the latter instead of the former,
since all we need is a representation of the delta. This may lead
to some differences.
> is it possible to run the el-ph part in parallel cluster????
you can run the phonon code in parallel. The el-ph part is
not parallelised but it doesn't cost much by itself
> Is it possible to restart the jobs if it get killed in the mid
you can, but it is a mess
> Is it possible to calculate different reprensentations or
> phonon modes separetly?
in principle you can, but the code does not implement it
Paolo Giannozzi, Democritos and University of Udine, Italy
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