WANNIER90 Interface

[James Charles]

Hello,

I am new to using CP2K. I would like to use CP2K to produce Wannier Hamiltonians. I tried to use the Wannier90 interface but if I am not missing something, qs_wannier90.F is missing the output of the projections (*.amn) files. Is this correct? If so, are there any plans to add that? 

Thanks,

James 

[hut...@chem.uzh.ch]

Dear James

unfortunately, the Wannier90 interface is in a kind of dormant
state. It is (the amn files and other things) on my todo list.
In the meantime it seems that the Wannier90 code is also making
progress and in the developers version many new options, e.g. for
the initial guess are available. I will have to see if we have to
adapt to these changes.

best

Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: James Charles
Sent by: cp...@googlegroups.com
Date: 01/28/2018 06:19AM
Subject: [CP2K:9924] WANNIER90 Interface

Hello,
I am new to using CP2K. I would like to use CP2K to produce Wannier Hamiltonians. I tried to use the Wannier90 interface but if I am not missing something, qs_wannier90.F is missing the output of the projections (*.amn) files. Is this correct? If so, are there any plans to add that?
Thanks,James

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[ma455...@gmail.com]

Dear Prof. Juerg,

I'm wondering is cp2k v8.2 able to write the projection (wannier90.amn) file for calculating maximally-localised Wannier functions now? Is not, are there any possible ways for getting the maximally-localised Wannier functions in cp2k? 

Thanks

Hongyang

[hut...@chem.uzh.ch]

Hi

unfortunately, the interface to Wannier90 is not ready and you
cannot obtain a "amn" file.
For gamma point calculations you can use the CP2K internal
localization to get MLWF.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>

From: "ma455...@gmail.com"
Sent by: cp...@googlegroups.com
Date: 06/03/2021 08:24AM
Subject: Re: [CP2K:15500] WANNIER90 Interface

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[ma455...@gmail.com]

Dear Prof. Juerg,

Thanks for the information!

Regards,

Hongyang