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No. I found calculations on the Hf system I did some time ago with
PAW and US. Both cases give the same value of Sz at the K point -
0.498. OK, it is not exactly 0.5 but it is not 0.47.<br>
<br>
So, good news, apparently it is not a problem of using PAW. So, it
is a system-specific feature!?<br>
<br>
But I don't understand why...<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 1/23/20 5:36 PM, Thomas Brumme
wrote:<br>
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Dear Paolo,<br>
<br>
I will test this on one system with US and PAW and then I will see
if this might be a problem...<br>
The 1/2 I got for the other system in which I used US - so the US
and PAW cases I have are from different systems...<br>
<br>
Thanks<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 1/23/20 5:10 PM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCtZXx=1ey5YQ8gPX7BGJep73ozrVyYC5DAKKQ7YaV+Z_w@mail.gmail.com">
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<div dir="ltr">On Thu, Jan 23, 2020 at 5:00 PM Thomas Brumme
<<a href="mailto:thomas.brumme@uni-leipzig.de"
moz-do-not-send="true">thomas.brumme@uni-leipzig.de</a>>
wrote:</div>
<div dir="ltr"><br>
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<div class="gmail_quote">
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0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">Or is there something missing in
the PAW case which is not important for US-PP?<br>
</div>
</blockquote>
<div><br>
</div>
<div bgcolor="#FFFFFF">if you regularly get 1/2 for
norm-conserving / ultrasoft and less than that with PAW,
it is very likely that there is something missing in the
PAW case<br>
</div>
<div bgcolor="#FFFFFF"><br>
</div>
<div bgcolor="#FFFFFF">Paolo<br clear="all">
</div>
</div>
-- <br>
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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>
<br>
</div>
</div>
</div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" moz-do-not-send="true">thomas.brumme@uni-leipzig.de</a>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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