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Dear Paolo, (or Dear all,)<br>
<br>
could this be a problem of the specific pseudopotential?<br>
<br>
I tested with US and PAW in the Hf system and didn't find any
inconsistency. Yet, I even get in the monolayer WSe2 the wrong spin
state at the conduction-band minimum. It should be - due to
symmetry, at least what I remember from a lot of publications -
either spin up or spin down. I get for the expectation value of Sz
0.45411. Since both Sx and Sy are 0 this can only mean that I have
something which is a combination of spin up and down. Or the wave
function is not properly normalized, but this should be detected by
PW, right?<br>
<br>
I ask for the pseudo since I remember that I had problems with
relaxations when using the W.rel-...paw... of the pslibrary. Using a
slightly different pseudo (which I created some time ago with
Lorenzo when I was in Paris) the relaxations work and also the
electronic structure and everything was fine... Could it be, that
only the spin part is affected?<br>
<br>
Or is it just wrong that everyone says that in WSe2 the
conduction-band minimum at the K point is spin up? (question to the
audience)<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<br>
<div class="moz-cite-prefix">On 1/23/20 5:10 PM, Paolo Giannozzi
wrote:<br>
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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>
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<div bgcolor="#FFFFFF">Or is there something missing in the
PAW case which is not important for US-PP?<br>
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<div><br>
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<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>
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<div bgcolor="#FFFFFF"><br>
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<div bgcolor="#FFFFFF">Paolo<br clear="all">
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-- <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>
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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">thomas.brumme@uni-leipzig.de</a>
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