<div dir="ltr"><div dir="ltr">On Thu, Apr 7, 2022 at 6:27 PM Yongjin Shin <<a href="mailto:yongjinshin@uchicago.edu">yongjinshin@uchicago.edu</a>> wrote:<br></div><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div></div><div>I was wondering whether there is a way to make a tunable parameter specifically for spin densities between iterations. There is an input parameter 'mixing_beta,' but would there be a way to change the magnetization density. <br></div><div><br></div><div>This is because I have been working on cobaltite oxide perovskites, where the energetics sensitively depends on the spin densities. I often find that convergence is not achieved, and the energy value changes with updated spin densities. So, like the mixing_beta parameter, I wonder whether the mixing parameter for magnetization density can be defined separately. </div></div></blockquote><div><br></div><div>I think what you propose can be done, but not without some changes to the code. Currently the total charge density and the magnetization density are mixed in the same way, with the same mixing parameter</div><div><br></div><div>Paolo<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><br clear="all"><div><div dir="ltr"><div dir="ltr"><p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">Best regards,</span><font face="arial, sans-serif"><b><span style="color:rgb(0,82,149)"><br></span></b></font></p><p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">Yongjin</span></p><p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><font face="arial, sans-serif"><b><span style="color:rgb(0,82,149)"><br></span></b></font></p><p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><font face="arial, sans-serif"><b><span style="color:rgb(0,82,149)">Yongjin Shin</span></b><span style="color:black">,</span><span style="color:rgb(136,136,136)"></span></font></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><font face="arial, sans-serif"><b><span style="color:rgb(103,78,167)">Postdoctoral Researcher</span></b><span style="color:rgb(136,136,136)"></span></font></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="color:black"><font face="arial, sans-serif">University of Chicago</font></span></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="color:black"><font face="arial, sans-serif">Pritzker School of Molecular
Engineering</font></span></p>
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<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><font face="arial, sans-serif"><span style="color:black">Mobile: (224) 714-9755</span><span style="color:rgb(136,136,136)"></span></font></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><font face="arial, sans-serif"><span style="color:rgb(0,146,132)"><a href="mailto:yongjinshin@uchicago.edu" target="_blank"><span style="color:rgb(0,146,132)">yongjinshin@uchicago.edu</span></a></span><b><span style="color:rgb(0,82,149)"> </span></b><span style="color:black">|</span><span style="color:rgb(158,6,104)"> <a href="mailto:yjshin90@gmail.com" target="_blank"><span style="color:rgb(158,6,104)">yjshin90@gmail.com</span></a></span></font><span style="color:rgb(136,136,136)"></span></p></div></div></div></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>