[CP2K-user] [CP2K:15500] WANNIER90 Interface

[ma...@gmail.com]

Dear Prof. Juerg,

Thanks for the information!

Regards,
Hongyang

在2021年6月3日星期四 UTC+10 下午6:00:08<jgh> 写道：

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "ma... at gmail.com" 
> Sent by: c... at googlegroups.com
> Date: 06/03/2021 08:24AM
> Subject: Re: [CP2K:15500] WANNIER90 Interface
>
> 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
>
> 在2018年2月1日星期四 UTC+11 下午11:17:35<jgh> 写道：
> 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 <+41%2044%20635%2044%2091> 
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
> Universität Zürich E-mail: h... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com wrote: -----To: cp2k <c... at googlegroups.com> 
> From: James Charles 
> Sent by: c... at 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 
>
>
>
> -- 
>
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp... at googlegroups.com. 
>
> To post to this group, send email to c... at googlegroups.com. 
>
> Visit this group at https://groups.google.com/group/cp2k. 
>
> For more options, visit https://groups.google.com/d/optout. 
>
>
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/9355b2a2-a213-45e2-b9d6-625e6514ceebn%40googlegroups.com
> .
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210603/c17bc6cb/attachment.htm>