Re: [Pw_forum] Calculation of electron-phonon interaction coefficients

[Krishnamohan]

Please see this paper: https://arxiv.org/abs/cond-mat/0504077

It contains a good description of the QE implementation of electron-phonon
calculation from DFPT.

The second step can save a lot of computational time. This method is
described in the paper mentioned above


On Sat, Jan 28, 2017 at 8:52 PM, Caloma Trumica  wrote:

> Dear All,
>
> I have two questions regarding the calculations of electron-phonon
> interaction coefficients as described in the user guide:
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_
> user_guide/node9.html
>
> 1. Is the second step, i.e. the step using a coarse k-point grid for SCF
> calculations necessary?
>
> 2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point
> coordinates from that generated by the kpoints.x program. Shouldn't the
> resulting coordinates be the same?
>
> Thanks!
>
> Andy (Ohio State U, Physics Department)
>
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>



-- 
*Krishnamohan Thekkepat*
*Research Associate*
*Indo-Korea Science and Technology Center, Bangalore, India*

“We shall not cease from exploration, and the end of all our exploring will
be to arrive where we started and know the place for the first time.”- T.S
Eliot
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[Pw_forum] Calculation of electron-phonon interaction coefficients

[Caloma Trumica]

Dear All,

I have two questions regarding the calculations of electron-phonon
interaction coefficients as described in the user guide:

http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node9.html

1. Is the second step, i.e. the step using a coarse k-point grid for SCF
calculations necessary?

2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point
coordinates from that generated by the kpoints.x program. Shouldn't the
resulting coordinates be the same?

Thanks!

Andy (Ohio State U, Physics Department)
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