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 <[email protected]> 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 <[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 > > _______________________________________________ > 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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