[QE-users] percision of eigenvalues

[Zahra Khatibi]

Dear Prof. Baroni,

Thank you for raising this concern. Actually, this is what I am looking for
but somehow I couldn't manage to clearly state in my question earlier.
I'm doing some solid benchmarking with the following studies:
Phys. Rev. B 93, 155104 (2016)
Phys. Rev. B 98, 155309 (2018)
to reproduce and understand their results, meanwhile, I'm concerned about
the very issue that you raised in your email.


Kind regards,
--
Z. Khatibi
Postdoctoral fellow
School of Physics
Trinity College Dublin


On Tue, Jan 26, 2021 at 8:17 PM Stefano Baroni <baroni at sissa.it> wrote:

> My question is: how far can you trust the overall accuracy of a numerical
> dft calculation to that extreme limit? SB
>
> ___
> Stefano Baroni, Trieste -- http://stefano.baroni.me
>
> On 26 Jan 2021, at 18:24, Zahra Khatibi <za.khatibi at gmail.com> wrote:
>
> 
> Dear all,
>
>
> I am currency using ncsf calculation to produce band dispersion. I need to
> generate high precision eigenvalues, e.g. as small as 0.01 meV. I managed
> to increase the number of decimal digits shown after the decimal point in
> the standard output by modifying subroutine *print_ks_energies.f90* in QE
> version 6.5 (format 9030 from 8F9.4 to 8F9.5).
> My question is, how far can I go for increasing the number of decimal
> digits shown in the output, and what parameter dictates the precision of
> eigenvalues?
>
>
> Kind regards,
> --
> Z. Khatibi
> Postdoctoral fellow
> School of Physics
> Trinity College Dublin
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