[CP2K-user] [CP2K:18445] Excited state geometry optimization and wrong state

[Simil Thomas]

Dear all, 
I am trying an excited state optimization with a supercell approach. 
Excitation energy at the first step is 1.73eV and it increased to 2.06 
after a few geometry optimization. Actually first few state are missing in 
later optimization steps. 
Could anyone tell me what is the problem? I am attaching my input: 
(My geometry is not optimized even after 200 steps). 

&GLOBAL
   PROJECT ex-geom
   RUN_TYPE GEO_OPT
   PRINT_LEVEL MEDIUM
   PREFERRED_DIAG_LIBRARY SL
&END GLOBAL

&MOTION
  &GEO_OPT
    TYPE  MINIMIZATION
    OPTIMIZER  LBFGS
    MAX_DR  3.00E-03
    MAX_ITER  200
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
   METHOD Quickstep
    &PROPERTIES
    &TDDFPT
       NSTATES     20
       MAX_ITER    50                   !default
       CONVERGENCE [eV] 1.0e-5  !default
    &END TDDFPT
    &END PROPERTIES
    &PRINT
      &FORCES ON
      &END
    &END PRINT
   &SUBSYS
    &KIND Br
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND Pb
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND C
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND N
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND H
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-PBE
    &END KIND

    &CELL
      A   5.97560000000000 0.00000000000000 0.00000000000000
      B   0.00000000000000 5.97560000000000 0.00000000000000
      C   0.00000000000000 0.00000000000000 5.97560000000000
      PERIODIC XYZ
      MULTIPLE_UNIT_CELL 4  4  4
    &END CELL

        &TOPOLOGY
          MULTIPLE_UNIT_CELL 4  4  4
        &END TOPOLOGY

    &COORD
        C         3.1299567815        3.5956831663        3.1377383495
        N         4.2931353279        2.9981258408        3.1326107225
        N         1.9686944529        2.9953377709        3.1527119635
        H         3.1283865094        4.6859526863        3.1313428606
        H         5.1101384877        3.5957093479        3.1053467119
        H         4.4233324318        1.9894674912        3.1442365125
        H         1.8385358141        1.9863125590        3.1652668075
        H         1.1513074717        3.5927213004        3.1507668836
        Pb        0.0812552926        0.0761824861        0.1207708511
        Br        3.0968659468        0.1463361906        0.0098695983
        Br        0.1375704475        3.0569071373        0.1548687543
        Br        0.1502768675       -0.0394324052        3.1039318603
    &END COORD
   &END SUBSYS

   &DFT
      CHARGE            0
      MULTIPLICITY      1
      BASIS_SET_FILE_NAME  ./BASIS_MOLOPT
      POTENTIAL_FILE_NAME  ./POTENTIAL
      &POISSON
         PERIODIC XYZ                   !default
      &END POISSON

      &QS
         METHOD GPW
         EPS_DEFAULT 1.0E-16    !default
      &END QS
      &MGRID
         NGRIDS 4 !default
         CUTOFF 280 !default
         REL_CUTOFF 40 !default
      &END MGRID
      &EXCITED_STATES T
       STATE 1           ! the excited state to be optimized
      &END EXCITED_STATES
      &SCF
         SCF_GUESS ATOMIC               !default
         EPS_SCF 1.0E-7                 !default
         MAX_SCF 300
         &OT
          MINIMIZER DIIS
          PRECONDITIONER FULL_SINGLE_INVERSE
         &END
         &OUTER_SCF
          EPS_SCF 1.0E-7
          MAX_SCF 10
         &END
      &END SCF
      &XC
         &XC_FUNCTIONAL PBE
         &END XC_FUNCTIONAL
         &VDW_POTENTIAL
           DISPERSION_FUNCTIONAL  PAIR_POTENTIAL
           &PAIR_POTENTIAL
             REFERENCE_FUNCTIONAL  PBE
             TYPE  DFTD3(BJ)
             PARAMETER_FILE_NAME  dftd3.dat
             LONG_RANGE_CORRECTION  .FALSE.
             VERBOSE_OUTPUT  TRUE
           &END PAIR_POTENTIAL
         &END VDW_POTENTIAL
         &XC_GRID
         XC_DERIV SPLINE2_SMOOTH
         &END XC_GRID
      &END XC
   &END DFT
&END FORCE_EVAL


with regards
Simil 

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