Spin-orbit couple

[Jharknett]

input_files.zip
Dear all,

I have encountered an issue when including spin orbit interaction in the simulations. I am using QuantumEspresso v 6.5 and the latest version of Bandup(py) (v 0.1.3) and irrep (v 1.6.0) on pip.

When I run the tutorial for Bulk-Si I find the output from Bandup(py) is the same as in the reference files.

However, there is a problem if I then include spin orbit coupling in the tutorial calculation (i.e. set nspin = 4 etc. in the input files). I find that energies which previously had a small weighting in the non-soc calculation (i.e. the grey bands in unfold_fatband_nosoc.png) have now got a significant weighting in the soc calculation (unfold_fatband_soc.png) .

I have attached the full input files in the zip file for reference.

Has anyone else encountered this or have a solution this bug?

Thank you,

Jordan

[stepan-tsirkin]

Dear @Jharknett ,

It has been a while since I finally I found time to look into this problem. I hope you have not lost interest in banduppy meanwhile.

I discovered a bug in IrRep code. Now it is fixed, please upgrade to irrep-1.6.2 and banduppy-0.2.0 .

I also added tutorials with SOC and also for VASP. Please, try the new code and tell me if it works for you.

related : #14