wannier90

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auto projections using libwannier90

2

Is it possible to use the auto projections method using libwannier90 as a library? For more context: I'm using pySCF and pywannier90 to wannierize my orbitals.

simonganne01

Issue #496 led me to attempt to compile Wannier90 from the development branch. When doing so I get the following error ``` f951: Fatal Error: Cannot rename module file ‘w90_constants.mod0’...

deKeijzer

I try to calculate Fermi surface for this material https://next-gen.materialsproject.org/materials/mp-561735?formula=Cs7O. From Band structure and PDOS it was found that conductivity band is 88 - 103. num_bands and num_wann= 16. But...

DFTsher

develop branch doesn't generate `libwannier.a`.

1

On Ubuntu 22.04.4 LTS, I tried to compile wannier90 develop branch with oneAPI 2024.2.0, but noticed that the `libwannier.a` could not be generated after the compilation. Any hints/comments on this...

hongyi-zhao

Larger relative errors for some of the tests when compiling with LLVM based intel oneapi compilers.

4

On Ubuntu 22.04.4 LTS, I tried to compile the wannier90 `v3.1.0` release with intel oneapi 2023.2.0 and I noticed that there are most parallel benchmark tests failed, as shown below:...

hongyi-zhao

Dear Developer, I hope this email finds you well. I would like to use Wannier90 to calculate the distribution of Berry curvature in the three-dimensional Brillouin zone. Could you please...

Weian-Guo

write_rmn broken with MPI

2

When run with multiple cores, `seedname_r.dat` file written with `write_rmn = .true.` contains NaN. When run with 1 core, the result is fine. I used develop branch commit dd450c62. Example...

jaemolihm

Dear sir I am using VASP + Wannier90 + TB2J to calculate magnetic interactions, and I found that the WF centers obtained using the SCDM method are not ideal and...

Lijiuyin