[CP2K-user] [CP2K:16417] Spin density error

[RUPESH TIWARI]

Dear cp2k users,
                            I'm doing a single point calculation (ENERGY)
of neutral terbium phthalocyanine molecule, [TbPc2]. The neutral [TbPc2]
contains 6 unpaired electrons on Tb 4f (4f8) and one unpaired electron on
the nitrogen atom of the phthalocyanine ring (which is directly attached to
the Tb metal centre). Both unpaired centres interact parallel to each other
(total multiplicity 8). But I'm not getting correct spin densities. All the
spin densities are getting transferred to the Tb centre only (7.06). I have
attached here the input and corresponding output file. Can anyone please
suggest how to resolve this issue? Can we fix it by changing the NEL
values? or What should the NEL values be for the Tb atom and N atom which
consists of unpaired electrons.

                                               your help will be
highly appreciated.

Thanks and regards
Rupesh Kumar Tiwari
C/o: Prof. Gopalan Rajaraman
Senior Research Fellow (CSIR)
Department of Chemistry
IIT Bombay
Mumbai- 400076

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