Dear Krack<div> </div><div>Ok, understood. Thank you a lot for your time, your comments are really useful for me.</div><div> </div><div>Best, Diego </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El martes, 30 de mayo de 2023 a las 15:58:18 UTC+2, Krack Matthias escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Dear Diego That’s fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 3d^6 as valence electrons and thus you have to consider the two 3s electrons from the 3s^2 3p^6 semi-core states.</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Diego López <<a href data-email-masked rel="nofollow">diego...@gmail.com</a>> Date: Tuesday, 30 May 2023 at 15:48 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18870] How to correctly set magnetization in CP2K </div> Dear Krack <div> </div> <div> Thank you so much for your comment. I performed a calculation with this set up and the output now reads: </div> <div> </div> <div> Electronic structure Total number of core electrons 10.00 Total number of valence electrons 13.00 Total number of electrons 23.00 Multiplicity sextet Alpha Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 5.00 Beta Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 0.00 </div> <div> </div> <div> The occupations of the p and d orbitals now look perfect, but if I am not wrong the occupation of the s orbitals should be 0. Is this ok for you or there is some problems here? </div> <div> </div> <div> Best, </div> <div> Diego </div> <div> <div> El martes, 30 de mayo de 2023 a las 15:13:48 UTC+2, Krack Matthias escribió: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Hi Diego For Fe(+3) d^5 spin-up try &ALPHA N 4 3 L 0 2 NEL -2 +4 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 -6 &END BETA Switch ALPHA and BETA for spin down. </div> </div> <div> <div> HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Diego López <<a href data-email-masked rel="nofollow">diego...@gmail.com</a>> Date: Tuesday, 30 May 2023 at 14:22 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18867] How to correctly set magnetization in CP2K </div> Dear Krack, thank you a lot for your comments. The &BS section seems to be really usefull but I am struggling to obtain the actual electronic configuration of my system (Y3Fe5O12). I am trying to model theese Fe3+ (d5) ions, where Fe1 will be spin up and Fe2 will be spin down using the attatched &BS section on the input. <div> </div> <div> &KIND Fe1 ELEMENT Fe BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &BS &ALPHA NEL -2 -1 L 0 2 N 4 3 &END &BETA NEL -2 -4 L 0 2 N 4 3 &END &END &END KIND &KIND Fe2 ELEMENT Fe BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &BS &ALPHA NEL -2 -4 L 0 2 N 4 3 &END &BETA NEL -2 -1 L 0 2 N 4 3 &END &END &END KIND </div> <div> </div> <div> The electronic configuration of Fe is [Ar] 4s2 3d6 and the one of Fe3+ ions is [Ar] 3d5, so I tried to extract both 4s electrons and 1 of 3d in each spin orientation, but in the output I see that there is something wrong: </div> <div> </div> <div> Guess for atomic kind: Fe1 Electronic structure Total number of core electrons 10.00 Total number of valence electrons 11.50 Total number of electrons 21.50 Multiplicity triplet Alpha Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 2.50 Beta Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 1.00 </div> <div> </div> <div> Guess for atomic kind: Fe2 Electronic structure Total number of core electrons 10.00 Total number of valence electrons 11.50 Total number of electrons 21.50 Multiplicity triplet Alpha Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 1.00 Beta Electrons S [ 1.00 1.00] 1.00 P [ 3.00] 3.00 D 2.50 </div> <div> </div> <div> How could I configure the &BS section to obtain an accurate description of my system? </div> <div> </div> <div> Thanks in advanced. </div> <div> </div> <div> Best, </div> <div> Diego </div> <div> <div> El martes, 30 de mayo de 2023 a las 13:31:11 UTC+2, Krack Matthias escribió: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> Dear Diego Both keywords can be used to define the initial atomic states and the total magnetization of the system in conjunction with the MULTIPLICITY keyword. The &BS section provides a more detailed (orbital resolved) control. HTH Matthias </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Diego López <<a href data-email-masked rel="nofollow">diego...@gmail.com</a>> Date: Monday, 29 May 2023 at 17:25 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18863] How to correctly set magnetization in CP2K </div> Dear CP2k users, I am interested on the study of Y3Fe5O12 and now I am trying to set the adequate magnetization for Fe atoms. The unit cell has 40 Fe atoms and the magnetic ground state experimentally observed is ferrimagnetic (24 Fe atoms spin up and 16 Fe atoms spin down). <div> </div> <div> Which is the proper way to specify the magnetization of the system? &MAGNETIZATION or &BS? Are they compatible? How would be the &BS specification for this case? </div> <div> </div> <div> Thanks in advanced. </div> <div> </div> <div> Regards, </div> <div> Diego </div> </div> </div> <div> <div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. 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