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,
more effective importing for large case?
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more effective importing for large case?
Martin Gmitra, PhD
University of Regensburg, Germany
University of Regensburg, Germany
- myrta gruning
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Re: more effective importing for large case?
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 ); see ./configure --help for the exact options
Best,
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 ); 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
School of Mathematics and Physics
Queen's University Belfast - Northern Ireland
http://www.researcherid.com/rid/B-1515-2009