Dear Prof. Juerg,<div> </div><div>Thanks for the information!</div><div> </div><div>Regards,</div><div>Hongyang </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年6月3日星期四 UTC+10 下午6:00:08<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">ma...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----To: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: James Charles Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To post to this group, send email to <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/group/cp2k&source=gmail&ust=1622851165863000&usg=AFQjCNFNcNRGLeoAjigFY0505Z2aVxQu3g">https://groups.google.com/group/cp2k</a>. 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