Re: [Wannier] Centre of Wannier functions

Hi, I don't think there is a very simple solution by just changing some code flags. My suggestion would be, assuming (as it should be) that you have as small tilmestep in your MD, that you post-process the data and shift at every step all WFs by integer lattice vectors, so as to keep their

Re: [Wannier] Abinit interface to Wannier90 code for spinor wave functions

Hi, I cannot comment on the specifics of the ABINIT interface. But note that the code, when run in library mode, ignores the value in the input (it should also print it in one of the outputs):

Re: [Wannier] how to find out the projection used in SCDM method

Dear Bhargab Kakati, One option to see the starting point of the Wannierisation, that is the initial projections orthonormalized, is to set num_iter = 0 and run the Wannierisation: with num_iter = 0 you do not do any Wannierisation step, essentially you do a projection-only Wannier-functions;

Re: [Wannier] SCDM-k method and centering of WFs

n real space?) Hope this helps. Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 7 Nov 2022, at 11:23, Marco Marino mailto:marco.mari...@unimi.it>> wrote: Dear Wann

Re: [Wannier] parallel computing for plotting MLWFs

tigate (check the timings) of the use of geninterp_single_file = .false. vs the default geninterp_single_file = .true. (described in the documentation) that will give important performance improvements for small systems (but for a big system it might be less relevant). Best, Giovanni Pizzi P.S.:

Re: [Wannier] Complex values in seedname.mmn from real VASP wavefunction

ttps://gitlab.com/QEF/q-e/blob/86749ba053539de4785264c98fdc7f3ffdbb2b0d/PP/src/pw2wannier90.f90) to see when and how this phase is introduced (indeed, when the at least one of the last three numbers of the line discussed above is non-zero). I hope this explanation clarifies a bit the issue. Best, Giovanni -

Re: [Wannier] Recreating radial wavefunctions from pw2wannier90 or wannier90 outputs

that already parse it, probably. Best, Giovanni P.S.: remember to sign your emails with your affiliation -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 28 Oct 2020, at 19:40, Erica

Re: [Wannier] Problem reading *.mmn file

some other issue. Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 26 May 2020, at 09:05, Juan Jose Melendez Martinez mailto:melen...@unex.es>> wrote: Dear all

[Wannier] Videos of the "Virtual Edition" Wannier90 School online on Materials Cloud Learn

ader and more diverse audience, and of reducing our carbon footprint, under the slogan "less carbon, more silicon"! Best regards, Giovanni Pizzi, on behalf of all event organisers [1] http://www.wannier.org/events/school-2020-virtual-edition/ [2] The tutorial was run using version 20.03.1:

Re: [Wannier] Unit of velocities in geninterp

in the next release. https://github.com/wannier-developers/wannier90/pull/325 Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 19 Mar 2020, at 11:28, Vahid Askarpour

[Wannier] Wannier90 v3.1 released (and new paper citation)

bibtex files for the corresponding publications. Best regards, Giovanni Pizzi, on behalf of the Wannier Developers Group Pizzi2020.bib Description: Pizzi2020.bib ___ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso

[Wannier] New paper for Wannier 3.0 published

<http://doi.org/10.1088/1361-648X/ab51ff> Happy Wannierisation, Giovanni Pizzi, on behalf of all co-authors -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni

Re: [Wannier] Problems with SPN formatted and gw2wannier.py

Dear Marten, Thanks a lot. I’ve opened an issue to keep track of this problem and its solution https://github.com/wannier-developers/wannier90/issues/293 Just one question - which version of the code did you use? Could you report directly in the issue? Thanks, Giovanni -- Giovanni Pizzi

Re: [Wannier] Segmentation fault in postw90.x

Thanks for the report! I just created a PR to fix this: https://github.com/wannier-developers/wannier90/pull/290 If all tests pass (as they should) this will get merged and be available in the next minor release of W90. Thanks, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials