<div dir="ltr"><div>ASR is applied by auxiliary code, confusingly named "matdyn.x" and "dynmat.x"</div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 14, 2020 at 9:42 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be">willem.offermans@vito.be</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>Dear QE friends and Paolo,</div>
<div><br>
</div>
<div>I’m sorry to break into this mail thread, but could you elaborate a bit on “applying acoustic sum rule”.</div>
<div><br>
</div>
<div>How is this done?</div>
<div><br>
</div>
<div><br>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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<blockquote type="cite">
<div>On 14 Sep 2020, at 08:34, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:</div>
<br>
<div>
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<div>Apparently the largest discrepancies come from low-energy modes, in particular zero-frequency acoustic modes (those with "negative" frequencies that become zero when acoustic sum rule is applied). Even minor changes in the way exchange-correlation
is computed may lead to surprisingly large but unphysical differences for those modes.<br>
</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<div></div>
</div>
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<div dir="ltr" class="gmail_attr">On Sun, Sep 13, 2020 at 7:54 PM Unmesh Mondal <<a href="mailto:unmesh.mondal@students.iiserpune.ac.in" target="_blank">unmesh.mondal@students.iiserpune.ac.in</a>> wrote:<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">Dear all,
<div>
<div>I intend to calculate the vibrational modes of gas phase HCOOH (formic acid) molecule.</div>
<div> <br>
</div>
<div>The "ph.x" vibrational frequencies (in cm-1) of the system for the two versions of quantum espresso (6.5 and 6.4 : with same compilers) are: </div>
<div> (QE 6.5) (QE 6.4)</div>
<div> 1 -207.654081 -207.686563 <br>
2 -63.775769 -61.840758 <br>
3 -55.090067 -57.158594 <br>
4 -15.183543 -15.903109 <br>
5 20.311666 21.386665 <br>
6 129.683418 129.214185 <br>
7 615.352300 615.209434 <br>
8 676.597853 676.547298 <br>
9 999.285772 999.331118 <br>
10 1071.840671 1071.779138 <br>
11 1253.496419 1253.514267 <br>
12 1350.618940 1350.925730 <br>
13 1735.698557 1735.582574 <br>
14 2965.285270 2965.885980 <br>
15 3665.961548 3665.948232 <br>
</div>
<div><br>
</div>
<div>The maximum difference in any frequency for the two versions is about 2 cm-1. My question: </div>
<div> Is the difference of 2 cm-1 within the error limit of ph.x calculations? What is the accuracy we expect in reporting the vibrational frequency (via ph.x)?</div>
<div><br>
</div>
<div>Regards and Thanks</div>
<div>Unmesh Mondal</div>
<div>IISER Pune, India</div>
<div><br>
</div>
</div>
</div>
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