Generating the Yambo databases: Difference between revisions

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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 <code>p2y</code> executable.
[[File:HBN-bulk-3x3-annotated.png|thumb|Atomic structure of bulk hBN]]


== SCF run ==
== NSCF run ==
== p2y conversion ==
<code>p2y</code> (PWscf to yambo) is a small code for converting data from a <code>PREFIX.save</code> directory into a format that can be read by Yambo. In general, it is sufficient just to enter the <code>PREFIX.save</code> directory and launch <code>p2y</code>:
$ cd hBN.save
$ ls
data-file.xml ...
$ p2y
[output]
We start using the <code>SAVE</code> database created in the [[Generating the Yambo databases|Generating the Yambo databases tutorial]] for bulk hBN. First, enter the directory for hBN containing the <code>SAVE</code> 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 <code>SAVE</code> folder!

Latest revision as of 14:53, 23 March 2017

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