[QE-developers] Increasing the integration mesh in lambda.x

[Paolo Giannozzi]

Dear Maarten, lambda.x is a simple code that one can (and in some cases,
must) adapt to the specific system under examination. It can be easily
modified to read the number of points of the energy grid (variable "nex",
is that what you are referring too?), or to increase the default value, in
case you have evidence the present default is not a wise choice.

Paolo

On Tue, Jan 22, 2019 at 3:03 PM Maarten Goesten <mg963 at cornell.edu> wrote:

> Dear developers,
>
> In recent work that I and a colleague have been doing, we found that we
> needed to increase the integration mesh for omega in order to converge the
> value for omega_log. We did this manually in the lambda.x source code. I am
> a chemical/materials engineer, so I’m not as well equipped as most
> physicists when it comes to coding. Hence, I was wondering whether such
> manipulation of the source code is a common thing in the community. But I
> have now spoken to some colleagues in the superconductivity field who were
> unaware of the possibility that the hard coded mesh may not always be
> enough for an accurate estimate for omega_log. I was wondering if this
> issue was known to you, and mainly, I’m asking if I can mention this in the
> ‘computational details’ section of a new manuscript, and if you have any
> preference regarding the way I do that.
>
> I’ll finish by thanking you for making such a great code free to the
> public.
>
> Best,
>
> Maarten Goesten
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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