<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="">The full dynamical matrix, including long-range forces, is computed by ph.x. The latter do not require any fine grid, but just the computation of Born effective charges, as explained in: P. Giannozzi et al, PRB 43, 7231 (1991), Eq. 18. Regards — SB <br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 8 Jan 2020, at 13:49, <a href="mailto:jqhuang16b@imr.ac.cn" class="">jqhuang16b@imr.ac.cn</a> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear all,</div><div class=""><br class=""></div><div class="">As we know, the short-ranged IFCs are available by QE. The dynamical matrices are obtained by making inverse Fourier transformation of the short-ranged IFCs, and then add back the long-ranged dipole-dipole contribution in the reciprocal space. This paper(X. Gonze et al, PRB 50. 13035 (1994)) provides the formula of long-ranged force constants. I wonder that is it feasible to obtain the correct phonon spectrum from the full IFCs(short+long)? Of course, the long-ranged IFCs should be gotten in a much longer range(maybe 100*100*100).</div><div class=""><br class=""></div><div class=""><span style="float: none; background-color: rgb(255, 255, 255); font-family: courier, "courier new", monospace; font-size: 1em; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: 400; letter-spacing: normal; orphans: 2; overflow-wrap: break-word; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: pre-wrap; word-spacing: 0px; display: inline !important;" class="">Any comments will be appreciated!</span><b class=""></b><i class=""></i><u class=""></u><sub class=""></sub><sup class=""></sup><strike class=""></strike><br class=""></div><br class=""><span class="">--<br class=""><p class="">
Jian-qi Huang
</p><p class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class="">Magnetism and Magnetic Materials Division</span><br style="background-color: transparent; box-sizing: content-box; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: 400; height: auto; letter-spacing: normal; line-height: 16.8px; margin: 0px; orphans: 2; overflow: visible; padding: 0px; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; width: auto; word-spacing: 0px; word-wrap: break-word;" class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class="">Institute of Metal Research </span><br style="background-color: transparent; box-sizing: content-box; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: 400; height: auto; letter-spacing: normal; line-height: 16.8px; margin: 0px; orphans: 2; overflow: visible; padding: 0px; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; width: auto; word-spacing: 0px; word-wrap: break-word;" class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class="">Chinese Academy of Sciences</span><br style="background-color: transparent; box-sizing: content-box; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: 400; height: auto; letter-spacing: normal; line-height: 16.8px; margin: 0px; orphans: 2; overflow: visible; padding: 0px; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; width: auto; word-spacing: 0px; word-wrap: break-word;" class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class="">72 Wenhua Road, Shenyang 110016, China</span>
</p><p class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class="">email:<a href="mailto:jqhuang16b@imr.ac.cn" target="_blank" class="">jqhuang16b@imr.ac.cn</a></span>
</p><p class="">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="" class=""><br class="">
</span>
</p></span><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" 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-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
</div>
<br class=""></body></html>