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<p><tt>The masses written in the dynamical matrix file are given
in `Ryd-based` atomic unit.</tt></p>
<p><tt>that is <br>
</tt></p>
<p><tt>mass_ryd_au = mass_amu * AMU_SI / ELECTRONMASS_SI * 0.5 <br>
</tt></p>
<p><tt>where mass_amu in the mass of the atom in the usual atomic
mass unit (like 12 for Carbon-12 isotope)</tt></p>
<p><tt>AMU_SI = 1.660538782E-27_DP Kg</tt></p>
<p><tt>ELECTRONMASS_SI = 9.10938215E-31_DP Kg</tt></p>
<p><tt>0.5 is the mass of an electron in Ryd atomic units</tt></p>
<p><tt>as such the frequencies obtained diagonalizing the dynamical
matrix are such that <br>
</tt></p>
<p><tt>\hbar omega are given in rydberg (where \hbar = 1 in ryd_au
)<br>
</tt></p>
<p><tt>stefano<br>
</tt></p>
<p><tt> </tt><br>
</p>
<div class="moz-cite-prefix">On 05/10/19 11:05, 涉旭 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_4BBB90D4AA4BFFD051CC1710ED806D4AE906@qq.com">
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charset=gb18030">
<div>
<div>What about the unit of the mass term?</div>
<div> </div>
<div>Tong Chen</div>
</div>
<div>
<div style="FONT-SIZE: 12px; FONT-FAMILY: Arial Narrow;
PADDING-BOTTOM: 2px; PADDING-TOP: 2px; PADDING-LEFT: 0px;
PADDING-RIGHT: 0px">------------------ 原始邮件 ------------------</div>
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PADDING-RIGHT: 8px">
<div><b>发件人:</b> "Stefano de
Gironcoli"<a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>;</div>
<div><b>发送时间:</b> 2019年10月1日(星期二) 下午5:59</div>
<div><b>收件人:</b> "users"<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>;<wbr></div>
<div><b>主题:</b> Re: [QE-users] unit of dynamical matrix</div>
</div>
<div><br>
</div>
<p><tt>Ryd/bohr^2</tt></p>
<p><tt>stefano</tt></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 01/10/19 10:45, 涉旭 wrote:<br>
</div>
<blockquote
cite="mid:tencent_7E056BC823861A68774022E5E47D448AD605@qq.com"
type="cite">
<div>
<div>Dear all,</div>
<div> What is the unit of the dynamical matrix printed in
file *.dyn* ?</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Tong Chen</div>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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