<div dir="ltr">Dear Prof. P.Blaha,<div><br></div><div>Thank you very much!</div><div><br></div><div>Best,</div><div><br></div><div>Bin Shao</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">In an GGA+U calculation you can manipulate case.dmatup/dn and specify occupations as you like. (Note, this will most likely also involve off-diagonal elements because you need to form "real-spherical harmonics" out of the complex dmats).<br>
<br>
Then run x orb -up/dn (producing case.vorbup/dn<br>
<br>
runsp -orbc<br>
<br>
makes a constraint calculations with fixed orbital potentials. However, there is no guarantee that this leads then the the desired occupancy !!<br>
All it does is: it will lower the potential of the occupied orbitals and if this shift is large enough, it may work.<br>
<br>
after scf you can use<br>
<br>
x lapwdm -up/dn to create new case.damt (and check if this has the desired occupation). Eventually afterwards you continue with<br>
<br>
runsp -orb<br>
<br>
to see if this configuration remains (meta-)stable or if the dmats change back to something differently ...<br>
<br>
--------------------<br>
Alternatively, you can treat 4f electrons as "core" with a specific number of 4f electrons. I think there is some description by P.Novak on the web for this. (I would not recommend this)<div><div class="h5"><br>
<br>
On 07/16/2015 09:55 AM, Bin Shao wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all,<br>
<br>
I want to calculate an excited state of Er ion and need to set the<br>
occupation number of f electron. Can we achieve it in Wien2k? Since the<br>
orbital occupations are expressed into a spherical harmonics basis, can<br>
we set them manually and do a constrained DFT calculation?<br>
<br>
any comments will be appreciated and thank you in advance,<br>
<br>
Best regards,<br>
<br>
Bin Shao<br>
<br>
--<br>
Bin Shao<br>
Postdoc<br>
Department of Physics, Tsinghua University<br>
Beijing 100084, P. R. China<br></div></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
<br>
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P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
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