Dear cp2k users.<br /><br />I am studying a system which consists of a Yb(III) doped YAG crystal. In particular I am analyzing the situation in which a Yb(III) cation replaces an octahedral Al(III).<br /><br />I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.<br /><br />Unfortunately I have the following error message in the output:<br /><br />WARNING: Core states irregular for atom type Yb<br />WARNING: Redefine ELEC_CONF in the KIND section<br /><br /> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                Incompatible Atomic Occupations Detected              *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                    qs_kind_types.F:3281 *<br /> *******************************************************************************<br /><br />Can anyone explain this error message to me?<br /><br />I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Yb atom section, but nothing changes.<br /><br />In fact this is the pseudopotential I used:<br />Yb GTH-PBE-q11<br />   3 6 2 0<br />   0.56992615046703 2 17.21218420574061 -2.98206761055576<br />   3<br />   0.31161804034938 3 -10.92999470516123 29.62563523304303 -16.93209655513712<br />   -65.86548571351378 43.71847818806975<br />   -34.77630466911940<br />   0.36448587392588 2 -10.12544867869751 9.22646523754715<br />   -10.85341051909563<br />   0.42534906420663 2 -3.77538188456528 2.94110713126915<br />   -3.33514928009212<br /><br />The electronic configuration of Yb(III) is [Xe] 4f^13 6s^0.<br /><br />I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it<br /><br />Thank you all<br /><br />Alberto<br />

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/4220d7a5-1624-4df2-8bd9-af6e4a02d82an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4220d7a5-1624-4df2-8bd9-af6e4a02d82an%40googlegroups.com</a>.<br />