<div dir="auto">Tangential to Peter's email, a comment. When you do an open core treatment, you are a-priori deciding what the valence of the Ce is, and that the 4f electrons are not relevant. These may or may not be valid assumptions. For certain I think this is not valid for all Lanthanides, e.g. <br><span style="color:rgb(34,34,34);font-family:"helvetica neue",helvetica,roboto,arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="https://doi.org/10.1103/PhysRevMaterials.2.025001">https://doi.org/10.1103/PhysRevMaterials.2.025001</a></span><br><div data-smartmail="gmail_signature">_____<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">www.numis.northwestern.edu</a></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mar 9, 2018 9:10 AM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You have to understand the meaning of the input in case.inc:<br>
<div class="quoted-text"><br>
> 15 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>
<br>
</div>as the comment says, the "15" is the number of orbitals listed below. As<br>
your input files has only 14 lines, you must have increased this already.<br>
<br>
So what is missing is the definition of a 4f orbital ( or 4f and 4f*)<br>
with N electrons.<br>
The comment next to the orbitals tells you, what the 3 numbers are:<br>
N,KAPPA,OCCUP<br>
<br>
Obviously, N is the principal QN, occup the occupation, and kappa the<br>
relativistic QN (for definitions check the UG).<br>
<br>
So a 4f-5/2 orbital (note the relativistic nomenclature) with one<br>
electron would be specified with:<br>
4,3,1 (and you can put max of 6e into it.<br>
<br>
If you have more electrons, you need to specify a second line:<br>
4,-4,XX this is a 4f-7/2 orbital with the rest of the electrons.<br>
<div class="quoted-text"><br>
<br>
<br>
On 03/09/2018 07:34 AM, Arena Konta wrote:<br>
> Hi All,<br>
><br>
> I follow the the instruction "open core" treatment of 4(5)f electrons. I have to shift the energy for Ce 4f by 0.8, so I changed the first line, but I don't know which else lines modified/remove and why?<br>
><br>
><br>
> 15 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>
> 1,-1,2 ( N,KAPPA,OCCUP)<br>
> 2,-1,2 ( N,KAPPA,OCCUP)<br>
> 2, 1,2 ( N,KAPPA,OCCUP)<br>
> 2,-2,4 ( N,KAPPA,OCCUP)<br>
> 3,-1,2 ( N,KAPPA,OCCUP)<br>
> 3, 1,2 ( N,KAPPA,OCCUP)<br>
> 3,-2,4 ( N,KAPPA,OCCUP)<br>
> 3, 2,4 ( N,KAPPA,OCCUP)<br>
> 3,-3,6 ( N,KAPPA,OCCUP)<br>
> 4,-1,2 ( N,KAPPA,OCCUP)<br>
> 4, 1,2 ( N,KAPPA,OCCUP)<br>
> 4,-2,4 ( N,KAPPA,OCCUP)<br>
> 4, 2,4 ( N,KAPPA,OCCUP)<br>
> 4,-3,6 ( N,KAPPA,OCCUP)<br>
> 0<br>
><br>
> Thank you in advance<br>
> Arena, Moscow<br>
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<br>
--<br>
<br>
P.Blaha<br>
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