reading charge-density.hdf5

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galitc
Posts: 1
Joined: Thu Jan 13, 2022 9:48 am
Affiliation: Weizmann Institute of Science

reading charge-density.hdf5

Post by galitc »

Hi,

My epw.x run fails with the following message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from read_rhog : error # 1
error reading file ./pen.save/charge-density
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The charge-density file does exist in the prefix.save directory, but in a hdf5 format.
Is there a way to make the epw code read that charge-density.hdf5 file
or alternatively, convert this hdf5 file into a format that can be found and read by the epw code?
(hopefully, without recalculating the scf QE calculation)

Thanks a lot,
Galit

hlee
Posts: 332
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: reading charge-density.hdf5

Post by hlee »

Dear Galit:

Which version of EPW are you using?

The I/O of the charge density file in HDF5 format is done by the corresponding subroutines in QE. So there should be no problem even if the current version of EPW doesn't support the HDF5 format.

Sincerely,

H. Lee

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