[CP2K-user] [CP2K:18474] Excited state geometry optimization and wrong state

[Jürg Hutter]

Hi

you have replicated your system 64 times. I assume this leads to a very dense spectrum at the
absorption edge. Such a high (close) degeneracy can lead to numerical difficulties for the
gradient calculation. Did you check that all parts of the calculation did converge smoothly and
the results are reasonable, e.g. initial gradients?

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Simil Thomas <similt at gmail.com>
Sent: Tuesday, February 14, 2023 8:37 AM
To: cp2k
Subject: [CP2K:18445] Excited state geometry optimization and wrong state

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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