[Pw_forum] El-ph coupling

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Tue Dec 12 16:27:55 CET 2006

On 12/12/06, Amit Kumar <amit76.india at gmail.com> wrote:
>   Respected Sir,
>  >>>>>>>>> Dear Prof. Paolo, would you like to give me some hints how to
> implement
>     El-ph coupling  and spin together???

dear amit,

the first and foremost recommendation for people to implement something
into QE and any other package is to _read_ the sourcecode to get acquainted
with it. i.e. figure out the flow of control for simple (and not so
simple) jobs
that already work. that usually takes a while (and i don't mean a couple of
hours ;-) ).

if you feel ready to program something, you should check out the development
cvs and perhaps first try to implement some trivial enhancement, so you can
practice how to communicate your changes to the developers and learn how to
work off a moving target (i.e. a living cvs archive).


>   I asked the above question on reply of Prof. Paolo's last letter to me.
>   So I think my question is not so defocussed.
>   Well, let me put my question more  specifically.
>   Example No.7 calculates the elctron phonon coupling of Al (with nspin=1)
>   What  I have to modify to calculate the same thing for a magnetic metal
> (suppose Ni)????
>   If I change nspin=2 then pwscf is saying  that  El-ph coupling and spin
> not implemented yet.
>   So I need some suggestions to handle this problem.

>  Regards,
>  Amit

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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