more effective importing for large case?

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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martin.gmitra
Posts: 26
Joined: Tue Apr 23, 2013 8:40 pm

more effective importing for large case?

Post by martin.gmitra » Sun Nov 30, 2014 7:22 pm

Dear yambo users,

I would like to ask you whether there is a way to convert data from a large PW case (many atoms) to yambo database? Is it reasonable if one would consider just a specific energy window reasonably close to the Fermi level?

Best regards,
Martin Gmitra, PhD
University of Regensburg, Germany

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myrta gruning
Posts: 240
Joined: Tue Mar 17, 2009 11:38 am
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Re: more effective importing for large case?

Post by myrta gruning » Sun Nov 30, 2014 8:15 pm

Hallo

there is no way to select just a part of the wf from the PW calculations.
To speed up the process you can try to
use the fragmentation (-S option)
enable the hdf5 and large file NETCDF support (though it is a long time I am not using those configuring options. In case, the netcdf lib should be compiled with those options. The linking process may be quite nasty :roll: ); see ./configure --help for the exact options

Best,
Dr Myrta Grüning
School of Mathematics and Physics
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

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