Thank you for reply, professor. I understand the regular routine implemented in QE where the <span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: "宋体",arial,Verdana,sans-serif; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">long-range</span> contribution is added in <span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: "宋体",arial,Verdana,sans-serif; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">reciprocal space.</span> My point is can I get the correct dynamical matrix just by making inverse <span style="display: inline !important; float: none; background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); font-family: "宋体",arial,Verdana,sans-serif; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">Fourier transformation of the full(short+long) IFCs in a large real space?</span><br><br><blockquote class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0" name="replyContent">-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Stefano Baroni" <baroni@sissa.it></span><br>
<b>发送时间:</b><span id="rc_senttime">2020-01-08 21:55:26 (星期三)</span><br>
<b>收件人:</b> "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] phonon dispersion relation from the full IFCs<br><br>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><div><br><blockquote type="cite"><div>On 8 Jan 2020, at 13:49, <a href="mailto:jqhuang16b@imr.ac.cn" target="_blank">jqhuang16b@imr.ac.cn</a> wrote:</div><br class="Apple-interchange-newline"><div><div>Dear all,</div><div><br></div><div>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><br></div><div><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;">Any comments will be appreciated!</span><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></div><br><span>--<br><p>
Jian-qi Huang
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<span style="float: none; background-color: transparent; display: inline !important;" 宋体="">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;">
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<span style="float: none; background-color: transparent; display: inline !important;" 宋体="">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;">
<span style="float: none; background-color: transparent; display: inline !important;" 宋体="">72 Wenhua Road, Shenyang 110016, China</span>
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<span style="float: none; background-color: transparent; display: inline !important;" 宋体="">email:<a href="mailto:jqhuang16b@imr.ac.cn" target="_blank">jqhuang16b@imr.ac.cn</a></span>
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<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;"><div><div><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;"><div><span style="font-size: 12px;">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a 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;" href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a><span style="font-size: 12px;"> </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;"><br></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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