How to calculate Nonlinear Static Properties without multidataset mode as suggested in the tutorial and How to use parallelization for Nonlinear Optical Property Calculation

Running Abinit Ground state
1

Hi all,

I am interested doing a raman calculation. Based on the tutorial it requires to calculate seven datasets in a single run.

  1. My first problem is with the large unit cell my hpc gets timed out to do this long calculation. How would I calculate all the steps separately?

  2. How would I use parallelization to calculate Non linear Optical Properties?

2
  1. is easy: each dataset can be run separately. Make different directories, ideally, and link the output (GS WFK in particular) into each as required, and then you can run the dtsets separately: GS first, then any phonon except Gamma, and Gamma requires the DDK calculation first, and is a first step before doing the Raman 3rd order DFPT. Optimally you can reduce it down to a single perturbation in each run
    Actually, this is much simpler with abipy, and there is a workflow which does all this for you automatically!
    See here:
    Phonons with DFPT — abipy 0.9.8 documentation

and then here for nonlinear coefficients at Gamma:
https://abinit.github.io/abipy/flow_gallery/run_nonlinear.html#sphx-glr-flow-gallery-run-nonlinear-py

  1. If DFPT see above. If you are using the optics driver I think it can run in parallel over k, perhaps bands as well, but I am not an expert there. Try with something small (4x4x4 k 10 bands) and look at your cpu usage, to make sure it’s doing what you expect.
3

Hi,

Thanks for the response. In case 1, there are three DDK Wavefunctions are generated as well. How would I feed multiple wavefunctions i.e. outputs in my next step calculation? Besides, for my convenience I am not using the abipy codes, could you please tell me in terms of tutorials point of view?

4

make each pert in another directory, call it dtset 3 in each case, and symbolic link these files to the following Gamma point dtsets which need the ddk

1 Like
5

Hi,

Could you please provide an example?