<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Thomas,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Here is my input file, I have modified the EPFL-THEOS one. I have attached both input and test file (out put). But I found a pw-91 GGA, one which is verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is close to Ti4+. I started using the same.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">One I have attached is PBE and my relax calculations did not converge.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">(University of Waterloo)<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</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"><span class="">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></span><div class="gmail_extra"><div class="gmail_quote"><span class=""><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></span><div>... but you aren't: pseudized atomic wavefunctions should be nodeless<br><br></div><div>Paolo<br><br></div><div><div class="h5"><div>
<div>On 08/27/2016 09:06 PM, Manu Hegde
wrote:<br>
</div>
</div></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div bgcolor="#FFFFFF" text="#000000"><blockquote type="cite"><div><div>
<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>
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<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>
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</div></div><a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum<span class="HOEnZb"><font color="#888888"><br clear="all"><br>-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><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><br></div></div></div></div></div>
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