Wannier90 3.1 installation question

[yujia_teng]

Wannier90 (optional). The note 'important' says that wannier90 is only serial version. I'm wondering what does it mean. Does it mean when vasp run wannier with LWANNIER90 = .TRUE., it is in serial, or the whole wannier90 is serial when using wannier90.x? On my department cluster, vasp 6.4.1/6.5.1 are compiled with wannier90 3.1, and wannier90.x runs in parallel. Now I want to compile wannier90 3.1 with 5.4.4 on a HPC (new version isn't available there), and the admin told me only serial version can be installed. I'm not sure if it's true, because with most recent version it's parallel.

[marie-therese.huebsch]

Hi, thank you for asking for clarification.

The note concerns only how you have to compile wannier90 libary for linking to VASP. That allows to have a standalone program wannier90.x that is compilled with mpi support.

Do you mean VASP 5.4.4? VASP version <= 6.1.x are compatible with Wannier90 <= 1.2.

Does this answer your question?

[yujia_teng]

The note concerns only how you have to compile wannier90 libary for linking to VASP. That allows to have a standalone program wannier90.x that is compilled with mpi support.

OK I see it now.

Do you mean VASP 5.4.4? VASP version <= 6.1.x are compatible with Wannier90 <= 1.2.

Yeah I mean VASP 5.4.4. I got a bit confused is because I see some posts, like this, where it says compile VASP 5.4.4 with wannier90 2.x or 3.x. I don't know if it really works, because VASP 5.4.4 is only compatible with wannier90 v1.2 as VASP wiki shows. But anyway, I think the file like .amn, .mmn generated from wannier90 v1.2, should still be able to run with wannier90 v3.1?

[marie-therese.huebsch]

This really seems overly complicated. Please inform the HPC center that (under certain conditions) HPC licenses are free and that they can install the latest version of VASP on their machines. It is then their responsibility to check that the HPC users only get access to VASP if they have a valid license. Please contact licensing@vasp.at for more information.

It won't be surprising to you that there has been a vast amount of new features and also quite some bug fixes since version 5.4.4. Hence I highly recommend using the newest version available to you.