<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Cao,<div class="">Just to clarify, the Symmetry-adapted routine <b class="">does not work</b> with <b class="">non-collinear</b> calculations for sure, i.e. in the case of spinors. </div><div class="">However, for spin-polarised calculations there is nothing in the code that prevents to use the symmetry-adapted method on the two spin channels separately.</div><div class="">The SA method has never been tested by us in this case. In a non-magnetic system we believe that in principle the code should produce two equivalent sets of WFs, one for spin up and one for spin down. But we are not sure whether the result is reliable in more general systems. </div><div class="">We are planning to do some tests in the near future, after the next Wannier90 release.</div><div class=""><br class=""></div><div class="">Best,</div><div class=""><br class=""></div><div class="">Valerio<div class=""><br class=""><div class="">
<div dir="auto" style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Postdoctoral research associate</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Imperial College London</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Exhibition road</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">London SW7 2AZ</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">and</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">TCM Group, Cavendish Laboratory</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">19 JJ Thomson Avenue,</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Cambridge</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">On 22 Feb 2019, at 08:29, Valerio Vitale <<a href="mailto:vv284@cam.ac.uk" class="">vv284@cam.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="auto" class=""><div class="">Dear Cao,</div><div dir="auto" class="">this is correct. At the moment symmetry-adapted WFs cannot be constructed when you have a spin-dependent Hamiltonian, e. g. in soc. As far as I know, no DFT code is able to generate spin-dependent symmetry adapted WFs, sorry.</div><div dir="auto" class="">I believe that the reason is no one has developed a working procedure in this case yet. We do have plan to work on this in the future but at the moment only spin-independent WFs can be used with the SA method.</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">An alternative method that could work with spin-dependent WFs is the selectively localised Wannier functions method with constraints on their centres, see Wang <i class="">et al. </i><span style="background-color: rgb(255, 255, 255); color: rgb(85, 85, 85); font-family: "proxima nova", "helvetica neue", helvetica, helvetica, arial, sans-serif; font-size: 1.14286rem;" class="">Phys. Rev. B </span><span style="color: rgb(85, 85, 85); font-family: "proxima nova", "helvetica neue", helvetica, helvetica, arial, sans-serif; font-size: 1.14286rem; font-weight: 700; line-height: inherit;" class="">90</span><span style="background-color: rgb(255, 255, 255); color: rgb(85, 85, 85); font-family: "proxima nova", "helvetica neue", helvetica, helvetica, arial, sans-serif; font-size: 1.14286rem;" class="">, 165125.</span></div><div dir="auto" class="">They claim that by fixing the centres of the WFs, you automatically obtain functions that respect the point group symmetry of that site, without enforcing any symmetry constrain. This feature has been implemented recently in Wannier90 and can be found in the latest develop version on the official GitHub repository, but we <b class="">haven't fully tested</b> on spin-dependent WFs. </div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Regards, </div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Valerio <br class=""><div class="gmail_extra" dir="auto"><br class=""></div><div class="gmail_extra" dir="auto"><div class="gmail_quote">On 22 Feb 2019 4:28 am, 曹志鹏 <<a href="mailto:cz7989@163.com" class="">cz7989@163.com</a>> wrote:<br type="attribution" class=""><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height: 1.7; font-size: 14px; font-family: arial;" class=""><div style="line-height:1.7" class=""><div class="">Dear developers and users,</div><div class=""> I would like to construct symmetry-adapted wannier functions by using wannier90_2.1.0. I only found that Quantum espresso 6.3 has the interface to wannier which can generate 'seedname.dmn'. But when I tried this on Bi2Se3 with soc, the module pw2wannier90 reported 'non-collinear not implemented...'. So the symmetry-adapted wannier functions cannot be constructed by QE when soc is opened, is it right?</div><div class=""> If I correct, is there any other DFT code can meet my requirement?</div><div class=""> Thank you very much!</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Cao Zhipeng</div></div></div><br class=""><br class=""><div class=""> <br class="webkit-block-placeholder"></div></blockquote></div><br class=""></div></div></div>_______________________________________________<br class="">Wannier mailing list<br class=""><a href="mailto:Wannier@lists.quantum-espresso.org" class="">Wannier@lists.quantum-espresso.org</a><br class="">https://lists.quantum-espresso.org/mailman/listinfo/wannier<br class=""></div></blockquote></div><br class=""></div></div></body></html>