[CP2K-user] [CP2K:20919] SCF not converging when using hybrid functional - wildly varying multiplicity

[Christopher]

Dear all, 

I am attempting to perform an SCF calculation on LiMnPO4 with a PBE0 
(PBE25) hybrid functional. The pure PBE calculation had no issues, but PBE0 
fails to converge, with the multiplicity changing significantly every 
single iteration:

 *** WARNING in qs_mo_occupation.F:349 :: Multiplicity changed from 7 to 19 
***

    12 Broy./Diag. 0.30E+00  400.2    15.39807722    -74522.5582161609 
 1.91E+01

 *** WARNING in qs_mo_occupation.F:349 :: Multiplicity changed from 19 to 
***
 *** 23                                                                   
***

    13 Broy./Diag. 0.30E+00  400.8    15.09579879    -74512.6360647438 
 9.92E+00

 *** WARNING in qs_mo_occupation.F:349 :: Multiplicity changed from 23 to 
***
 *** 31                                                                   
***

    14 Broy./Diag. 0.30E+00  401.0    14.09569018    -74510.7116384230 
 1.92E+00

 *** WARNING in qs_mo_occupation.F:349 :: Multiplicity changed from 31 to 7 
***

    15 Broy./Diag. 0.30E+00  401.3    13.62624561    -74618.4766177882 
-1.08E+02

 *** WARNING in qs_mo_occupation.F:349 :: Multiplicity changed from 7 to 11 
***

Anyone know what's happening?

Best wishes,

Christopher

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