<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>
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<div>I’m sorry to break into this mail thread, but could you elaborate a bit on “applying acoustic sum rule”.</div>
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<div>How is this done?</div>
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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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Willem Offermans</div>
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<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>
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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>
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<div>Paolo<br>
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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>
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<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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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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