[QE-users] Verification of Statements Regarding Quantum ESPRESSO and Wannier90

[Antimo Marrazzo]

On 22 Dec 2024, at 04:37, wenusaras <wenusaras at uom.lk> wrote:


Dear QE & Wannier90 Users,

I am writing to verify two statements from the book "Quantum ESPRESSO Course for Solid-State Physics: A Hands-On Guide":

Parallel Support of Wannier90: The book states that wannier90.x can only run on a single processor and mpirun cannot be used, Could you please confirm if this is accurate?
This wrong, Wannier90 supports MPI parallelization since a long time.

Effect of Different Number of Processes: The book mentions that the number of processors (np) used in pw2wannier90.x must be the same as in pw.x. What would be the impact on the localization of obtained Wannier functions if different numbers of processes are used in pw2wannier90.x and pw.x?
You are mixing a theoretical problem with an implementation issue.
The consistency in the number of processors has to do with code implementation:
there is no impact on localization, either the calculations crashes or not.

You can also check it by yourself by performing a numerical experiments: run with different number of processors and see what happens.
By the way, also your question on MPI parallelization in Wannier90 could be easily answered by reading the code documentation and user guide https://wannier.org/support/.

In general, questions related to Wannier90 should be better address to the Wannier90 mailing list wannier at lists.quantum-espresso.org<mailto:wannier at lists.quantum-espresso.org> (see previous link for how to register)

Hope that helps.

Antimo Marrazzo,
SISSA, Trieste

Thank you for your assistance.
--
Thank You
Wenusara Satheekshana
BSc(Eng), MSc(reading)
University of Moratuwa, Sri Lanka.
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