Lumen forum

Dear all,
let me also clarify that this was not strictly a "code bug", but rather an issue related to the theoretical definition of the Berry phase polarization, which is defined up to a periodic term. The oscillations were due to jumps of one period in the polarization, which so far was not ...

Thanks. Just one last check. Do you get NaN also with the bug-fixes of Lumen ?

In case we will add this to the list of open issues, and reply here as soon as we are able to reproduce the issue and eventually fix it.

Best,
D.


P.S.: One more thing. Please add a signature in the settings of your ...

In the folder system1-FM I see two subfolders: However, the lumen2.1-wrong contains shg-bse with NaN in the final output, while yambo5.3master-correct contains only shg-ipa

Best,
D.

Dear sunxl,


found that there was a positive-negative oscillation between adjacent frequency points. However, this issue did not occur when I used Yambo 5.3



Both Yambo 5.3 and Lumen 2.1 have shown positive and negative oscillation issues, but the ferromagnetic systems I calculated before ...

Dear sunxl,
the issue should affect both systems with SOC and magnetic systems without SOC.

In short, the code was defining in a non correct way the dephasing. From the dephasing, the optimal time propagating window is defined. Unfortunately, there was a factor 2 (which is related to occupations ...

Dear Aseem,
thank you for the feedback.

Could you attach input file to reproduce the issue and outputs of the two runs (with and without MKL) ?

Best,
D.

Nice. Could you also try the bug-fixes with 96 threads?

Best,
D.

Dear Xiaomeng,
the code for plotting the exciton wave-fnuctions has been strongly optimized in the lumen fork.

1) It might be that, by doing so, an OpenMP bug has been introduced.
Can you try to run on a single thread? Just run this in your terminal, before executing ypp
export OMP_NUM_THREADS=1 ...

Dear sunxl,
I'm not sure what you are asking.

You followed the tutorial, and you got results for X2_yyy in hBN monolayer different from the ones reported in the wiki ?

Best,
D.

Yes. Detailed instructions available here: https://www.lumen-code.org/wiki/index.p ... connection

Best,
D.