<div dir="ltr">Oh ok! <div><br></div><div>Thank you Augustin!<br><br>On Monday, September 7, 2020 at 4:50:47 AM UTC-4, Augustin Bussy wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
  
    
  
  <div>
    <p>Hi,</p>
    <p><br>
    </p>
    <p>this is done on purpose, the individual contributions are kept
      separated for finer analysis (e.g. that's how you would get O-2p
      and W-5d PDOS in c) of <a href="https://www.cp2k.org/_detail/exercises:2017_uzh_cmest:wo3.jpeg?id=exercises%3A2017_uzh_cmest%3Apdos" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_detail%2Fexercises%3A2017_uzh_cmest%3Awo3.jpeg%3Fid%3Dexercises%253A2017_uzh_cmest%253Apdos\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZK6jkRGrtDyNfuU_8ApXzQqRhKg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F_detail%2Fexercises%3A2017_uzh_cmest%3Awo3.jpeg%3Fid%3Dexercises%253A2017_uzh_cmest%253Apdos\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZK6jkRGrtDyNfuU_8ApXzQqRhKg';return true;">https://www.cp2k.org/_detail/<wbr>exercises:2017_uzh_cmest:wo3.<wbr>jpeg?id=exercises%3A2017_uzh_<wbr>cmest%3Apdos</a>).
      Note that they are convoluted though. If you want the total PDOS
      out of this, you have to sum over the different levels.</p>
    <p><br>
    </p>
    <p>Best,</p>
    <p>Augustin<br>
    </p>
    <p><br>
    </p>
    <div>On 9/4/20 6:27 PM, Dev Rana wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Hello,
        <div><br>
        </div>
        <div>I'm trying to use Tiziano's PDOS script from the example
          here: <a href="https://www.cp2k.org/exercises:2017_uzh_cmest:pdos?s" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Apdos%3Fs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFqxyr-38AfUB__KMNUlbvZZvaidQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Apdos%3Fs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFqxyr-38AfUB__KMNUlbvZZvaidQ';return true;">https://www.cp2k.org/<wbr>exercises:2017_uzh_cmest:pdos?<wbr>s</a>[]=band.
          Using the other scripts in this example seem to work fine
          giving convoluted PDOS. However, Tiziano's script only seems
          to convert to eV, but keeps everything in individual MOs. </div>
        <div><br>
        </div>
        <div>Is there a proper way of using these files?</div>
        <div><br>
        </div>
        <div>Best Regards,</div>
        <div>Dev</div>
      </div>
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    </blockquote>
    <pre cols="72">-- 
Augustin Bussy
PhD Student
--------------------------

University of Zurich
Augustin Bussy
Department of Chemistry
Research Group Hutter
Winterthurerstrasse 190
CH-8057 Zurich

Tel: +41 44 635 4490

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