I do not think Hubbard corrections are the problem here. A scf
calculation contains several self-consistency iterations, each of which
is less expensive than a similar non-scf calculations (either because
strict convergence is not needed at the beginning of the scf procedure,
or because the previous step is a good starting point for iterative
diagonalization). So in the end a non-scf calculation may turn out take
ano more time than a scf one, unless one computes many more bands in the
former than in the latter
Paolo
On 08/11/2022 12:22, Aleksandra Oranskaia wrote:
Dear users and developers,
Are there any specific tricks for nscf with Hubbard corrections?
Strangely it takes a comparable amount of resources as scf. E.g. scf for
4 4 4 grid (for a huge cell) takes just a bit less time as scf for 2 2 2
-> nscf 4 4 4. I am using the simplest correction (lda_plus_u_kind = 1)
in qe-6.4 (because I want to finish project with one version, not the
most new).
Thank you!
--
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/
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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 users@lists.quantum-espresso.org
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