On 06/05/2023 14:43, agaur wrote:
By default band energies calculated in QE are listed up to 5th decimal
place. Is it possible to increase the precision to 8th decimal place?
just increase the format in PW/src/print_ks_energies.f90 and recompile.
Alternatively, the output xml data file (data-file-schema.xml) contains
the eigenvalues with all significant figures.
I am trying to find some energy differences in the range of micro-eV and
higher precision would definitely be useful.
You may want to carefully verify how "significant" the figures beyond
the first 4 or 5 are. In order to get reproducible numbers you need a
very tight scf convergence. Unlike total energy, Kohn-Sham eigenvalue
are not variational quantities. Printing more significant figures is
just the first step.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
