[CP2K-user] LSD: try to use a different multiplicity

[RUPESH TIWARI]

Dear CP2K users,
                              I'm doing optimisation of an iron catalyst
that is adsorbed on a gold surface(243 Au atoms). In the output file, it
shows an error and suggests "LSD: try to use a different multiplicity".
Iron is in the 4th oxidation state and it's a high spin complex hence I'm
using MULTIPLICITY 5. The total charge of the system is zero. Can anyone
suggest to me, how to optimise this system with multiplicity 5? I'm
attaching here the input and output file for your convenience. Your help
will be highly appreciated.

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