[QE-users] QE-GPU and KGEC

[Pietro Bonfa']

Dear Dario,

I don't know anything about format converters, but if you are stuck you 
may want to try the accelerated version of QE 6.1 implemented by NVIDIA. 
Their code is available here:

https://github.com/fspiga/qe-gpu/

It only works with the "most common" input options (i.e. total energy, 
forces, stress, collinear spin, ultrasoft or PAW pseudopotentials).

Best,
Pietro



On 3/18/21 6:27 PM, Dario Baratella wrote:
> 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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