Postprocessing codes like pp. x read the charge density in reciprocal
space and convert it in real space. Then they use it, in real or
reciprocal space depending upon what has to be computed. This is the
simplest way to access the charge density in real space
Paolo
On 09/04/2025 00:57, Yuvam Bhateja wrote:
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 <[email protected]>
*Sent:* Sunday, April 6, 2025 5:59:26 PM
*To:* Yuvam Bhateja <[email protected]>
*Cc:* Quantum ESPRESSO users Forum <[email protected]>
*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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warfare.
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
