Dear Juerg, <br>thanks for your action. I have another concern.<br>When I modify e.g., Pd from "3 6 9" to "4 6 8", I'm basically expecting to move on valence electron from the D orbital to the S orbital, <br>to have only one orbital partially occupied (D) and make the MAGNETIZATION 2 work.<br>However, what CP2K prints out is the following. I'm concerned with the core "<font color="#0000ff" face="Courier New">[ 5.00 1.00]</font>" configuration of the D orbital, as it looks like the program assumes some weird configuration for the pseudo.<br>I was expecting indeed to read "<font color="#0000ff" face="Courier New">[ 5.00 ] 5.00</font>" for Alpha and "<font face="Courier New" color="#0000ff">[ 5.00 ] 3.00</font>" for Beta.<br><br><div><font face="Courier New" color="#0000ff"> Guess for atomic kind: Pd</font></div><div><font face="Courier New" color="#0000ff"> Electronic structure</font></div><div><font face="Courier New" color="#0000ff"> Total number of core electrons 28.00</font></div><div><font face="Courier New" color="#0000ff"> Total number of valence electrons 18.00</font></div><div><font face="Courier New" color="#0000ff"> Total number of electrons 46.00</font></div><div><font face="Courier New" color="#0000ff"> Multiplicity triplet</font></div><div><font face="Courier New" color="#0000ff"> Alpha Electrons</font></div><div><font face="Courier New" color="#0000ff"> S [ 1.00 1.00] 1.00 1.00</font></div><div><font face="Courier New" color="#0000ff"> P [ 3.00 3.00] 3.00</font></div><div><font face="Courier New" color="#0000ff"> D [ 5.00 1.00] 5.00</font></div><div><font face="Courier New" color="#0000ff"> Beta Electrons</font></div><div><font face="Courier New" color="#0000ff"> S [ 1.00 1.00] 1.00 1.00</font></div><div><font face="Courier New" color="#0000ff"> P [ 3.00 3.00] 3.00</font></div><div><font face="Courier New" color="#0000ff"> D [ 5.00 1.00] 3.00</font></div><div><font face="Sans Serif"><br></font></div><div><font color="#000000">What is your opinion about it?</font><br><font color="#000000">What I want to achieve, at the end, is the corresponding of:</font><br><font face="Courier New" style="" color="#0000ff"><br>&BS</font></div><div><font face="Courier New" style="" color="#0000ff"> &ALPHA</font></div><div><font face="Courier New" style="" color="#0000ff"> NEL 1 1</font></div><div><font face="Courier New" style="" color="#0000ff"> N 5 4</font></div><div><font face="Courier New" style="" color="#0000ff"> L 0 3</font></div><div><font face="Courier New" style="" color="#0000ff"> &BETA</font></div><div><font face="Courier New" color="#0000ff"> NEL 1 -3</font></div><div><font face="Courier New" color="#0000ff"> N 5 4</font></div><div><font face="Courier New"><font color="#0000ff"> L 0 3</font><br><br></font></div><div><font color="#000000">starting with the default ELEC_CONF 3 6 9<br><br>Thanks for your kind attention,<br><br>Daniele</font></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 5 gennaio 2021 alle 17:38:59 UTC+1 jgh ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Daniele
<br>Thank you for pointing this out. I fixed this in the current
<br>version and added some more tests to avoid job failures.
<br>It will now stop with an (meaningful) error message.
<br>Juerg
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Daniele Ongari"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 01/04/2021 03:24PM
<br>Subject: Re: [CP2K:14470] Change arrangement of electrons in POTENTIALS file
<br>
<br>Dear Juerg,
<br>I think you may refer to the keyword <a href="https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEC_CONF" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23ELEC_CONF&source=gmail&ust=1609952374718000&usg=AFQjCNGbOlISkDvxCxUd5TLKOZOkYb4euw">https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEC_CONF</a>
<br>for adjusting the electronic configuration form the input file.
<br>However, I just tested it (e.g., ELEC_CONF 4 6 8) and it is not working: the program seems to simply skip this information and use the configuration read from POTENTIALS.
<br>I'm using CP2K 5.1
<br>
<br>I wonder if I'm missing something or it is a bug.
<br>
<br>Thanks,
<br>
<br>Daniele
<br>Il giorno lunedì 4 gennaio 2021 alle 12:19:18 UTC+1 Daniele Ongari ha scritto:
<br>Dear Juerg,
<br>thanks for your quick reply: then I will adjust it conveniently.
<br>
<br>Daniele
<br>
<br>Il giorno lunedì 4 gennaio 2021 alle 12:15:11 UTC+1 jgh ha scritto:
<br>Hi Daniele
<br>
<br>the electron counts in the POTENTIAL files are just for the
<br>initial guess. You can change them without any problem. The definition
<br>of the potential does not change.
<br>Maybe we should have this as an input option.
<br>
<br>best
<br>
<br>Juerg
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Daniele Ongari"
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 01/04/2021 11:45AM
<br>Subject: [CP2K:14465] Change arrangement of electrons in POTENTIALS file
<br>
<br>Dear all,
<br>for some high-throughput calculation on Metal Organic Frameworks I need to specify the MAGNETIZATION in order to impose the highest ferromagnetic state at a given oxidation state. It is an assumption to treat all the metals in a coherent way.
<br>
<br>The problem I'm facing is that, when the electrons of the potential are arranges such as:
<br>- all the orbitals are filled
<br>or
<br>- more than one orbital is partially filled
<br>
<br>CP2K fails with the error *******************************************************************************
<br> * ___ *
<br> * / \ *
<br> * [ABORT] *
<br> * \___/ Magnetization value cannot be imposed for this atom type *
<br> * | *
<br> * O/| *
<br> * /| | *
<br> * / \ qs_kind_types.F:2790 *
<br> *******************************************************************************
<br>
<br>because, I think, MAGNETIZATION can not decide which electrons to unpair.
<br>I could use the section &BS but it gets too complicate, so the question is: am I allowed to change the original ordering in the POTENTIAL file?
<br>
<br>To explain better, let's take the elements of the 10th column that lead to failure, Pt and Pd:
<br>(row 3) Ni is arranged "4 6 8", and it is fine as magnetization will unpair electrons form the partially occupied d orbitals
<br>(row 4) Pd is arranged as "3 6 9" and fails because both s and d orbitals are partially occupied. Am I allowed to modify it as "4 6 8"?
<br>(row 5) Pt is arranged as "2 6 10" and fails because all orbitals are fully occupied. Am I allowed to modify it as "4 6 8"?
<br>
<br>Technically this trick works and the CP2K calculation starts an even converges, but do you see any theoretical problem in doing this?
<br>
<br>Thanks for your attention.
<br>
<br>Daniele
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