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<p>Thank you for your fast reply. <br>
</p>
<p>Indeed, I wanted to do the same, i.e. DFT+U and then EECE. <br>
</p>
<p>I agree that getting "the right spin & parity/eigenvectors
for 4f is a pain" ;) <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 16/02/2021 à 08:20, Laurence Marks a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZCZzbdGGBVmna62ttygrukc4FrNdTUY-Qe4TYff2JvO-w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Unfortunately there is no way to do this currently
with -eece. The .forceXxx force the unmixed dmat/vorb to be used
in the next cycle which is sometimes useful.
<div dir="auto"><br>
</div>
<div dir="auto">It might work to do:</div>
<div dir="auto">a) Run with U to get the state you want</div>
<div dir="auto">b) save_lapw (or rm *bro*)</div>
<div dir="auto">c) With the relevant case.ineece, do
runeece_lapw (-p)</div>
<div dir="auto">d) Now do runsp_lapw -eece ...</div>
<div dir="auto">N.B, add -so if relevant.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Getting the right spin & parity/eigenvectors
for 4f is a pain. There are ways to manipulate the spins;
doing this for the parity/eigenvectors is harder.😰<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Feb 16, 2021, 01:03
Xavier Rocquefelte <<a
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
moz-do-not-send="true">xavier.rocquefelte@univ-rennes1.fr</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Colleagues,<br>
<br>
We are doing EECE calculations and we want to constrain the
electronic <br>
configuration of Eu.<br>
<br>
It is possible to do it using DFT+U and -orbc option.<br>
<br>
Do you know if we can do similar calculations using EECE? We
look at <br>
runsp and we found the use of .forcedmat and .forceorb.<br>
<br>
Could it be used for this purpose?<br>
<br>
The other option will be to adapt runsp for such EECE
constrained <br>
calculations.<br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
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