Multiplicity not specified

[Megha Anand]

Dear All,

I am trying to do non-periodic GAPW calculation on Fe atom using 
Ahlrichs-def2-QZVP basis set. I have specified the multiplicity as 5 (4 
unpaired electrons, 2*S+1 = 5) in the &DFT section. Why does the output say:

   Multiplicity                                                   not 
specified

    S      2.00  2.00  2.00  2.00

    P      6.00  6.00

    D      6.00

---------

  Integrated absolute spin density  :                               
2.9072369397

  Ideal and single determinant S**2 :                    6.000000       
6.014181

 

 

 MULLIKEN POPULATION ANALYSIS      

 

 #  Atom  Element  Kind  Atomic population (alpha,beta)   Net charge  Spin 
moment

       1     Fe       1                   15.000000    11.000000     
0.000000     4.000000

 # Total charge and spin        15.000000    11.000000     0.000000     
4.000000



What am I doing wrong? Please help. This is how my input looks like:


&GLOBAL

  PROJECT Fe_12

  RUN_TYPE ENERGY

  PRINT_LEVEL MEDIUM

  WALLTIME 86400

&END GLOBAL


&FORCE_EVAL

  METHOD Quickstep

  &DFT

    BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS

    POTENTIAL_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/POTENTIAL

    CHARGE 0

    MULTIPLICITY 5

    UKS T

    &MGRID

      CUTOFF 400

      REL_CUTOFF 60

    &END MGRID

    &QS

      METHOD GAPW

      EPS_DEFAULT 1.0E-12

    &END QS

    &SCF

      MAX_SCF 500

      &OUTER_SCF

        EPS_SCF 1.0E-6

        MAX_SCF 60

      &END OUTER_SCF

    &END SCF

    &POISSON

      PERIODIC NONE

      PSOLVER WAVELET

    &END POISSON

    &XC

      &XC_FUNCTIONAL PBE

      &END XC_FUNCTIONAL

      &XC_GRID

        XC_SMOOTH_RHO NN10

        XC_DERIV SPLINE2_SMOOTH

      &END XC_GRID

    &END XC

  &END DFT

  &SUBSYS

    &CELL

      ABC 7.00 7.00 7.00

      PERIODIC NONE

    &END CELL

    &COORD

      Fe    0.0000    0.0000    0.0000

    &END COORD

    &TOPOLOGY

      &CENTER_COORDINATES

      &END

    &END

    &KIND Fe

      BASIS_SET Ahlrichs-def2-QZVP

      POTENTIAL ALL

    &END KIND

  &END SUBSYS

&END FORCE_EVAL
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