[QE-users] importexport_binary.x executable missing in latest QE versions

[Yuvam Bhateja]

Hi,
Thank you for your reply. I tried the solution and it is now readable externally. However, my main goal is to get real space charge density and as I understand, QE is writing the charge density in reciprocal space (rhotot_g). Is there a way to get the real space charge density?

I checked pp.x too with plotnum=7 (|psi|^2) which is exactly what I need. Are the charge density data in real space or reciprocal space?

Regards,
Yuvam
Politecnico Di Milano
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Sunday, April 6, 2025 5:59:26 PM
To: Yuvam Bhateja <yuvam.bhateja at polimi.it>
Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] importexport_binary.x executable missing in latest QE versions

You have to compile QE with HDF5 support. You will need a not-so-old
version of the HDF5 library on your computer; see the user's guide. The
charge density will be written to a portable HDF5 file, whose usage is
widespread and well documented.

Paolo

On 06/04/2025 14:37, Yuvam Bhateja via users wrote:
> Dear QE users,
> I wish to use the charge density file externally, but I noticed that the
> executable/ importexport_binary.x/, which converts the charge density
> file written in binary to a more accessible XML format, is missing in
> the latest versions of QE. I used v7.2 for my calculations. The i/
> mportexport_binary.x/ is available in older versions like v6.1 however,
> charge density files generated by v7.2 are not readable by v6.1. Is
> there any way to get a similar executable for data file export in v7.2
> and beyond?
>
> Yours sincerely,
> Yuvam
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216

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