Instructions to run tests:
-
go to the tests directory - you will find
- a SAVE for h-BN 2D
- example-LR directory - this is a test at the frequency of the first exciton
- example-SHG directory - this is a test at the frequency of the first peak in Chi^(2)
-
inside each example directory you will find
- run.sh - submission script for Lobster to be used with yambo-devel-nl executables (edit path)
- copy this and the SAVE directory to Lobster, and submit run.sh - it will:
- execute command.sh, which creates new input files with slightly different total simulation times
- calculate the Coulomb integrals
- run yambo_nl and ypp_nl in a loop
-
In order to execute the analysis you will need to
- retrieve the job_0# directories from Lobster
- have the latter and SAVE/ns.db1 in the directory where you intend to run the python processing
- run process_all_kpts.py