Save overlap matrices to files

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andreyl
Posts: 24
Joined: Sun Mar 26, 2017 12:22 pm
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Save overlap matrices to files

Post by andreyl »

Dear EPW community,

can somebody please tell me a way to save Amn and Mmn matrices to disk and reuse them on new run, if such exists.
It takes significant amount of time, when, for example I need to change some wannerisation parameters leaving the rest of the calculation the same.

Andrey

carla.verdi
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Re: Save overlap matrices to files

Post by carla.verdi »

Dear Andrey,

I would suggest you use wannier90 to test different wannierization parameters, and when you are happy you run the epw calculation :)

Carla

andreyl
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Re: Save overlap matrices to files

Post by andreyl »

carla.verdi wrote:Dear Andrey,

I would suggest you use wannier90 to test different wannierization parameters, and when you are happy you run the epw calculation :)

Carla


Thank you, Carla, indeed an option :)

Actually, I overlooked the existence of pw2wannier.
So, just for a note, if one starts from finished scf and nscf calculations, an QE example for pw2wannier "Examples/PP/WAN90_example"
provides a routine to obtain overlap matrices (*.amn and *.mmn files). From this point one can start W90 calculations and play with the parameters.
Last edited by andreyl on Wed Aug 02, 2017 5:07 pm, edited 1 time in total.

carla.verdi
Posts: 155
Joined: Thu Jan 14, 2016 10:52 am
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Re: Save overlap matrices to files

Post by carla.verdi »

Yes, sorry, I meant that but I didn't specify it properly - using pw2wannier and wannier90 one can do that easily :)

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