<div dir="ltr">On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@mpsd.mpg.de" target="_blank">thomas.brumme@mpsd.mpg.de</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div bgcolor="#FFFFFF" text="#000000"><p>I would say, that it is usually a bad sign if there are nodes
      which shouldn't be there, but I could be wrong...</p></div></blockquote><div class="h5">... but you aren't: pseudized atomic wavefunctions should be nodeless<br><br></div><div class="h5">Paolo<br><br></div><div class="h5">
    <div>On 08/27/2016 09:06 PM, Manu Hegde
      wrote:<br>
    </div>
    </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div bgcolor="#FFFFFF" text="#000000"><blockquote type="cite"><div><div class="h5">
      
      <div dir="ltr">
        <div style="font-family:arial,helvetica,sans-serif">
          <div style="font-family:arial,helvetica,sans-serif">Hello All,<br>
          </div>
          <div style="font-family:arial,helvetica,sans-serif">Posting again
            there was a typo.<br>
          </div>
          <div style="font-family:arial,helvetica,sans-serif">I am trying
            to generate Ti pseudopotential with oxidation state <b>+4</b>.
            I have assumed valelnce electronic configurations as ''[Ar]
            3d0.0 4s0 4p0''. When I did the PP test, i found this
            warning <br>
                   Warning: n=1, l=0 expected 0 nodes, found 3<br>
                   Setting wfc to zero for this iteration<br>
            <br>
          </div>
          <div style="font-family:arial,helvetica,sans-serif">Is it okay to
            use this PP for further calculations?<br>
            <br>
          </div>
          <div style="font-family:arial,helvetica,sans-serif">Thank You,<br>
            <br>
          </div>
          <div style="font-family:arial,helvetica,sans-serif">Manu<br>
            <br>
          </div>
          (University of Waterloo)</div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Sat, Aug 27, 2016 at 2:58 PM, Manu
          Hegde <span dir="ltr"><<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div dir="ltr">
              <div style="font-family:arial,helvetica,sans-serif">Hello
                All,<br>
                <br>
              </div>
              <div style="font-family:arial,helvetica,sans-serif">I am
                trying to generate Ti pseudopotential with oxidation
                state +5. I have assumed valelnce electronic
                configurations as ''[Ar] 3d0.0 4s0 4p0''. When I did the
                PP test, i found this warning <br>
                       Warning: n=1, l=0 expected 0 nodes, found 3<br>
                       Setting wfc to zero for this iteration<br>
                <br>
              </div>
              <div style="font-family:arial,helvetica,sans-serif">Is it
                okay to use this PP for further calculations?<br>
                <br>
              </div>
              <div style="font-family:arial,helvetica,sans-serif">Thank
                You,<br>
                <br>
              </div>
              <div style="font-family:arial,helvetica,sans-serif">Manu<br>
                <br>
              </div>
              <div style="font-family:arial,helvetica,sans-serif">(University
                of Waterloo)<br>
              </div>
            </div>
          </blockquote>
        </div>
        <br>
      </div>
      <br>
      <fieldset></fieldset>
      <br>
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    </font></span></blockquote><span class="HOEnZb"><font color="#888888">
    <br>
    <pre cols="72">-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  <a href="tel:%2B49%20%280%2940%208998%206557" value="+494089986557" target="_blank">+49 (0)40 8998 6557</a>

email: <a href="mailto:Thomas.Brumme@mpsd.mpg.de" target="_blank">Thomas.Brumme@mpsd.mpg.de</a>
</pre>
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