Open Jharknett opened 2 years ago
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
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