[QE-users] percision of eigenvalues

[Stefano Baroni]

My question is: how far can you trust the overall accuracy of a numerical dft calculation to that extreme limit? SB

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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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