Difference between revisions of "Advanced usage"
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will skip the creation of the (large) <code>ns.wf</code> files. | will skip the creation of the (large) <code>ns.wf</code> files. | ||
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Latest revision as of 09:42, 21 April 2017
The p2y code accepts various options:
$ p2y -H Tool: p2y 4.1.2 rev.14024 Description: P(Wscf) 2 Y(ambo) interface -h :Short Help -H :Long Help -N :Skip MPI initialization -F <opt> :XML index file name -O <opt> :Output directory -U :Do not fragment the DataBases (only for serial runs) -b <int> :Number of bands for each fragment -a <real> :Lattice constants rescaling factor -t :Force use of spatial Inv. instead of Time Rev. -n :Force no symmetries -w :Force no wavefunctions -v :Verbose wfc I/O reporting
Create the SAVE folder elsewhere:
$ cd hBN.save $ p2y -O ../../YAMBO/
Change the number of bands included in each WF fragment (default is 100):
$ p2y -b 400
Force verbose output (useful for very slow I/O with large WF files):
$ p2y -v ... <---> == DB2 (wavefunctions) ... <---> :: K-point: 1/ 14 Spinors 1 <---> Filling block 1 bands: [ 1: 100] <---> :: K-point: 2/ 14 Spinors 1 <---> Filling block 1 bands: [ 1: 100]
The other flags may be useful in particular situations, for debugging, or for post-processing - for instance,
$p2y -w
will skip the creation of the (large) ns.wf files.
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