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

[Paolo Giannozzi]

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 <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
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216