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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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