<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Young-Joon,<div class=""><br class=""></div><div class=""> The AHC is reported in units of (Ohm cm)^-1 - it is a bulk property. So it should not matter if you study one unit cell, or 10, or 1000 unit cells, you should get the same answer. The fact that you get the same answer for the rhombohedral and hexagonal representations of the same crystal is a actually a nice validation of the method…</div><div class=""> By contrast, properties such as the orbital magnetisation are extensive (e.g. postw90 reports a magnetisation per unit cell)</div><div class=""><br class=""></div><div class=""> Jonathan</div><div class=""> </div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 11 Jul 2017, at 03:07, Young-Joon Song <<a href="mailto:blueway39@korea.ac.kr" class="">blueway39@korea.ac.kr</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div style="font-size: 12pt; background-color: transparent; font-family: 굴림 !important;" class=""><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">Dear users and developers</span></p><p class="0"><!--[if !supportEmptyParas]--> <!--[endif]--> <o:p class=""></o:p></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">Hello. </span></p><p class="0"><!--[if !supportEmptyParas]--> <!--[endif]--> <o:p class=""></o:p></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">I’d like to ask a question related to the unit cell used in the Wannier90 code. Recently, I study on rhombohedral structure system. </span></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">This structure can transform to hexagonal one. In my case, the difference of formula unit between rhombohedral cell and hexagonal cell is three times.</span></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">After DFT calculation using WIEN2K code, I got MLWFs of both cases separately. Then I calculated the anomalous Hall conductivity with ‘postw90.x’. </span></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">Here is my question. Why are these values of the anomalous Hall conductivity similar in both cases of rhombohedral cell and hexagonal cell even their formula units are not same.</span></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">I think these values should be different by three times. </span></p><p class="0"><!--[if !supportEmptyParas]--> <!--[endif]--> <o:p class=""></o:p></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">Any comment is very helpful for me. </span></p><p class="0"><!--[if !supportEmptyParas]--> <!--[endif]--> <o:p class=""></o:p></p><p class="0" style="mso-pagination:none;text-autospace:none;mso-padding-alt:0pt 0pt 0pt 0pt;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;"><span lang="EN-US" style="mso-fareast-font-family:함초롬바탕;mso-font-width:100%;letter-spacing:0pt;mso-text-raise:0pt;" class="">Thank you in advance.</span></p>
<br class=""><div class=""><p class="">Young-Joon Song</p>
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