RPA calculations with Yambo for large systems

random_phase_approximation_ring_diagramsPerforming RPA calculations with yambo in large systems can be a problem due to the memory requirement. In fact the code does not distribute the dielectric constant at the different frequencies among the processors. The solution is to run different calculations for each frequency of the dielectric constant and then joind the outputs. Here my two scripts to split RPA calculations and then join the results: Split and join_RPA

In order to use them, just create an input for you RPA calculation doing

yambo -o c -F yambo.in_optics

then use the script to perform multiple calculations:

split_rpa_yambo.py  -f yambo.in_optics

and finally join the results:

join_xhi.py –files o-RPA*.eps*


Leave a Reply

Your email address will not be published. Required fields are marked *

This site uses Akismet to reduce spam. Learn how your comment data is processed.