Generating the Yambo databases

UNDER CONSTRUCTION (CH)

In this tutorial we will give a step-by-step demonstration how to generate the Yambo databases starting from a PWscf calculation.

Prerequisites

You will need the DFT input files and pseudopotentials for bulk hexagonal BN (hBN), and a working p2y executable.

Atomic structure of bulk hBN

p2y conversion

p2y (PWscf to yambo) is a small code for converting data from a PREFIX.save directory into a format that can be read by Yambo. In general, it is sufficient just to enter the PREFIX.save directory and launch p2y:

$ cd hBN.save
$ ls
data-file.xml ...
$ p2y
[output]

We start using the SAVE database created in the Generating the Yambo databases tutorial for bulk hBN. First, enter the directory for hBN containing the SAVE folder:

$ ls
SAVE
$ ls SAVE
ns.db1 ns.wf ns.kb_pp_pwscf
ns.wf_fragments_1_1 ...
ns.kb_pp_pwscf_fragment_1 ...

Remember: do not try to run yambo from inside the SAVE folder!

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Next tutorial: [Introduction to yambo: input, output and command line interface]