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<p>Dear Manu,</p>
<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...<br>
In general, the user manual of the atomic code already gives a
nice overview. Important question would be:</p>
<p>Are the eigenenergies well reproduced, especially for the state
you want?<br>
How do the logarithmic derivatives look like?<br>
What about ghost states?</p>
<p>Note, that the pseudo could be too biased if you use +4 state to
create it; it is definitely less transferable...<br>
Can you provide your input?</p>
<p>Regards</p>
<p>Thomas<br>
</p>
<br>
<div class="moz-cite-prefix">On 08/27/2016 09:06 PM, Manu Hegde
wrote:<br>
</div>
<blockquote
cite="mid:CA+g44Dsbcmf1X6mXvvTJejw4MssybGmbNzE3qkcrHJ3_zh0Eaw@mail.gmail.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Hello All,<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Posting again
there was a typo.<br>
</div>
<div class="gmail_default"
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 class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Is it okay to
use this PP for further calculations?<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Thank You,<br>
<br>
</div>
<div class="gmail_default"
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 moz-do-not-send="true"
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 class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Hello
All,<br>
<br>
</div>
<div class="gmail_default"
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 class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Is it
okay to use this PP for further calculations?<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Thank
You,<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Manu<br>
<br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">(University
of Waterloo)<br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
<br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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