wannier90

wannier90 copied to clipboard

Size of the git repository

1

Our git repository is becoming very large (currently >~250MB). I think one of the main reasons is the inclusion of PDF outputs (also because these start to be big, and...

giovannipizzi

Inconsistency of the rmn and AA_R data, is this a bug?

4

I want to reproduce the Berry curvature and optical conductivity of postw90.x by hand through reading seedname_hr.dat and seedname_r.dat file. I took monolayer MoS2 as example. However, I find the...

goodluck1982

Update memory estimate

1

We need to update the memory estimate to cope with the new arrays added with preconditioning

jryates

Move Documentation and Tutorial to web page

1

+ Add a troubleshooting section + Move FAQ and troubleshooting to a webpage, rather than in the User Guide + Make an HTML version of User Guide and Tutorial

mostofi

symmetry-adapted mode with frozen window

3

Dear All, A line in file disentangle.F90 states: ` if (lsitesymmetry) call io_error('in symmetry-adapted mode, frozen window not implemented yet') !YN: RS:` I wonder if there is a crucial problem...

stepan-tsirkin

# What is new This branch https://github.com/qiaojunfeng/wannier90/tree/shc_openmp implements **OpenMP parallelization** of **berry module**, including spin Hall conductivity (SHC), anomalous Hall conductivity (AHC), orbital magnetization, Kubo optical conductivity, and shift current....

qiaojunfeng

Improving postw90 or rewriting it in python.

3

related to #280 , but regarding the postw90.x Dear all, in this issue I would like to outline some problems of performance of postw90.x, and how I am advancing to...

stepan-tsirkin

There could be an error in the implementation of the inverse of the transpose of the real lattice vectors matrix in the subroutine `tran_find_integral_signatures` in `transport.F90`. Probably it does not...

degennar

- Reintroduce it (it might be there but commented) - make `num_elec_cell` variable to be real to cope with VCA

giovannipizzi

Move to postw90.x and parallelise it

giovannipizzi