The ABINIT Users Mailing List ( CLOSED )

[Vanina Recoules <vanina.recoules@cea.fr>]

Dear Xavier,

There is postprocessor in Abinit since version 3.3.3 called conducti.f which compute DC electrical conductivity, using Kubo-Greenwood formula in the linear response theory.

See you,

Vanina Recoules

Xavier Gonze wrote:

Dear Michel,

michel.cote@umontreal.ca wrote:
> Dear Abinitioners,
>
> Sorry for the previous email, I press the wrong button...
>
> I was wondering if anyone has attented to calculate electron-phonon coupling with Abinit.

In the linear-reponse part of ABINIT (routine cgwf3.f) it is done :

H(1)k,k+q | psi(0) k+q > is computed at line 377-378 of cgwf3.f of v3.4.3

the matrix elements <psi(0) k | H(1)k,k+q | psi(0) k+q >
are computed line 401-402, and stored in eig1_k .

The matrix elements eig1_k are output as arguments of cgwf3.f ,
transmitted to vtowfk3, then to vtorho3, where they are stored,
for all k points, in eigen1 . Then, eigen1 is tranmitted to scfcv3.f,
where they are written in the first-order wavefunction files,
line 499 of outwf.f (formeig=1 in the case of linear response -
note that outwf is common to unperturbed and perturbed wavefunctions
outputs, hence the change of notation).

So, they are available in different places.

Unfortunately, nobody has yet written a postprocessor to deduce
things like the electrical conductivity, or the superconductivity
critical temperature.

Good continuation,
Xavier

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