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 > > _______________________________________________________________________________ > 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<http://www.max-centre.eu>) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
