[CP2K-user] [CP2K:18475] Excited state geometry optimization and wrong state

[SIMIL THOMAS]

Dear Prof. Hutter,

Yes. I think all parts converged smoothly. At the first step:
  Max. gradient              =         0.0036330171
 -  TDDFPT run converged in 6 iteration(s)
 -------------------------------------------------------------------------------

 R-TDDFPT states of multiplicity 1

         State    Excitation        Transition dipole (a.u.)
 Oscillator
         number   energy (eV)       x           y           z     strength
(a.u.)

 ------------------------------------------------------------------------
 TDDFPT|      1       1.73629   2.4288E-01 -7.6831E-02 -6.3067E+00
1.69469E+00
 TDDFPT|      2       1.94853  -7.4425E+00 -8.6367E-01 -1.1093E-01
2.68043E+00
 TDDFPT|      3       1.95222  -4.5158E-02 -5.1202E-03  4.6035E-03
9.98006E-05
 TDDFPT|      4       1.95227   3.0732E-02  5.5029E-03  2.1076E-02
6.78669E-05
 TDDFPT|      5       1.95911   4.1849E-04 -3.4382E-06 -5.9889E-03
1.72990E-06
 TDDFPT|      6       1.95913  -2.5205E-04 -7.0178E-04 -6.6425E-03
2.14452E-06
 TDDFPT|      7       2.01440  -7.5332E-01  7.6379E+00 -6.7623E-03
2.90710E+00
 TDDFPT|      8       2.06607   3.6495E-05  3.8731E-04 -9.5517E-04
5.38416E-08
 TDDFPT|      9       2.06609   2.7989E-04 -1.6367E-04 -2.6528E-03
3.61548E-07
 TDDFPT|     10       2.14649  -5.3729E-06  1.2738E-06  8.0865E-05
3.45488E-10



With regards

Simil Thomas




On Tue, Feb 21, 2023 at 12:43 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> 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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