[QE-users] QE-GPU and KGEC

[Pietro Delugas]

never mind
I just tried and it doesn’t work. 

It expects everything in the old format not only the wave functions.  
The only way to go is to use the 6.1 for GPU.  
Pietro 


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From: Pietro Delugas
Sent: Thursday, March 18, 2021 8:11 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-GPU and KGEC

Hi 

It seems that the program reads the uncollected format with davcio. 
Hopefully it is  sufficient you set disk_io=’high’ and the uncollected files will be written and kept after the run.

Hope this helps 
Pietro  

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From: Dario Baratella
Sent: Thursday, March 18, 2021 6:28 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] QE-GPU and KGEC

Dear all,

I'm trying to calculate the conductivity tensor by using the KGEC software included in the qe package. I know that the KGEC code is compatible with qe until the 6.1 version and for this version the qe code was still using the old file format to save the wavefunctions.

My problem is that I need to use qe-gpu for the scf calculation (for efficiency reasons). As far as I know there is no way to compile qe-gpu to make it save the wavefunctions in the old file format. My question is if someone knows a code that can turn the new file format  into the old one. I tried to do a brief research on the web but i didn't find anything.

Thank you so much for your answers.


Dario Baratella
Phd student
University of Milano-Bicocca
Department of Material Science



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