<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif">Dear Prof. Hutter, <br></div><div class="gmail_default" style="font-family:verdana,sans-serif"></div><div class="gmail_default" style="font-family:verdana,sans-serif"><div class="gmail_default" style="font-family:verdana,sans-serif"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif"></div><div class="gmail_default" style="font-family:verdana,sans-serif">Yes. I think all parts converged smoothly. At the first step: <br></div><div class="gmail_default" style="font-family:verdana,sans-serif">  Max. gradient              =         0.0036330171</div></div><div class="gmail_default" style="font-family:verdana,sans-serif"> -  TDDFPT run converged in 6 iteration(s)<br> -------------------------------------------------------------------------------<br><br> R-TDDFPT states of multiplicity 1<br><br>         State    Excitation        Transition dipole (a.u.)        Oscillator<br>         number   energy (eV)       x           y           z     strength (a.u.)<br>         ------------------------------------------------------------------------<br> TDDFPT|      1       1.73629   2.4288E-01 -7.6831E-02 -6.3067E+00   1.69469E+00<br> TDDFPT|      2       1.94853  -7.4425E+00 -8.6367E-01 -1.1093E-01   2.68043E+00<br> TDDFPT|      3       1.95222  -4.5158E-02 -5.1202E-03  4.6035E-03   9.98006E-05<br> TDDFPT|      4       1.95227   3.0732E-02  5.5029E-03  2.1076E-02   6.78669E-05<br> TDDFPT|      5       1.95911   4.1849E-04 -3.4382E-06 -5.9889E-03   1.72990E-06<br> TDDFPT|      6       1.95913  -2.5205E-04 -7.0178E-04 -6.6425E-03   2.14452E-06<br> TDDFPT|      7       2.01440  -7.5332E-01  7.6379E+00 -6.7623E-03   2.90710E+00<br> TDDFPT|      8       2.06607   3.6495E-05  3.8731E-04 -9.5517E-04   5.38416E-08<br> TDDFPT|      9       2.06609   2.7989E-04 -1.6367E-04 -2.6528E-03   3.61548E-07<br> TDDFPT|     10       2.14649  -5.3729E-06  1.2738E-06  8.0865E-05   3.45488E-10<br></div><br><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><br></div><div><br></div>With regards<br><br>Simil Thomas<br><br><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 21, 2023 at 12:43 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
you have replicated your system 64 times. I assume this leads to a very dense spectrum at the<br>
absorption edge. Such a high (close) degeneracy can lead to numerical difficulties for the<br>
gradient calculation. Did you check that all parts of the calculation did converge smoothly and<br>
the results are reasonable, e.g. initial gradients?<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Simil Thomas <<a href="mailto:similt@gmail.com" target="_blank">similt@gmail.com</a>><br>
Sent: Tuesday, February 14, 2023 8:37 AM<br>
To: cp2k<br>
Subject: [CP2K:18445] Excited state geometry optimization and wrong state<br>
<br>
Dear all,<br>
I am trying an excited state optimization with a supercell approach.<br>
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.<br>
Could anyone tell me what is the problem? I am attaching my input:<br>
(My geometry is not optimized even after 200 steps).<br>
<br>
&GLOBAL<br>
   PROJECT ex-geom<br>
   RUN_TYPE GEO_OPT<br>
   PRINT_LEVEL MEDIUM<br>
   PREFERRED_DIAG_LIBRARY SL<br>
&END GLOBAL<br>
<br>
&MOTION<br>
  &GEO_OPT<br>
    TYPE  MINIMIZATION<br>
    OPTIMIZER  LBFGS<br>
    MAX_DR  3.00E-03<br>
    MAX_ITER  200<br>
  &END GEO_OPT<br>
&END MOTION<br>
<br>
&FORCE_EVAL<br>
   METHOD Quickstep<br>
    &PROPERTIES<br>
    &TDDFPT<br>
       NSTATES     20<br>
       MAX_ITER    50                   !default<br>
       CONVERGENCE [eV] 1.0e-5  !default<br>
    &END TDDFPT<br>
    &END PROPERTIES<br>
    &PRINT<br>
      &FORCES ON<br>
      &END<br>
    &END PRINT<br>
   &SUBSYS<br>
    &KIND Br<br>
      BASIS_SET  DZVP-MOLOPT-SR-GTH<br>
      POTENTIAL  GTH-PBE<br>
    &END KIND<br>
    &KIND Pb<br>
      BASIS_SET  DZVP-MOLOPT-SR-GTH<br>
      POTENTIAL  GTH-PBE<br>
    &END KIND<br>
    &KIND C<br>
      BASIS_SET  DZVP-MOLOPT-SR-GTH<br>
      POTENTIAL  GTH-PBE<br>
    &END KIND<br>
    &KIND N<br>
      BASIS_SET  DZVP-MOLOPT-SR-GTH<br>
      POTENTIAL  GTH-PBE<br>
    &END KIND<br>
    &KIND H<br>
      BASIS_SET  DZVP-MOLOPT-SR-GTH<br>
      POTENTIAL  GTH-PBE<br>
    &END KIND<br>
<br>
    &CELL<br>
      A   5.97560000000000 0.00000000000000 0.00000000000000<br>
      B   0.00000000000000 5.97560000000000 0.00000000000000<br>
      C   0.00000000000000 0.00000000000000 5.97560000000000<br>
      PERIODIC XYZ<br>
      MULTIPLE_UNIT_CELL 4  4  4<br>
    &END CELL<br>
<br>
        &TOPOLOGY<br>
          MULTIPLE_UNIT_CELL 4  4  4<br>
        &END TOPOLOGY<br>
<br>
    &COORD<br>
        C         3.1299567815        3.5956831663        3.1377383495<br>
        N         4.2931353279        2.9981258408        3.1326107225<br>
        N         1.9686944529        2.9953377709        3.1527119635<br>
        H         3.1283865094        4.6859526863        3.1313428606<br>
        H         5.1101384877        3.5957093479        3.1053467119<br>
        H         4.4233324318        1.9894674912        3.1442365125<br>
        H         1.8385358141        1.9863125590        3.1652668075<br>
        H         1.1513074717        3.5927213004        3.1507668836<br>
        Pb        0.0812552926        0.0761824861        0.1207708511<br>
        Br        3.0968659468        0.1463361906        0.0098695983<br>
        Br        0.1375704475        3.0569071373        0.1548687543<br>
        Br        0.1502768675       -0.0394324052        3.1039318603<br>
    &END COORD<br>
   &END SUBSYS<br>
<br>
   &DFT<br>
      CHARGE            0<br>
      MULTIPLICITY      1<br>
      BASIS_SET_FILE_NAME  ./BASIS_MOLOPT<br>
      POTENTIAL_FILE_NAME  ./POTENTIAL<br>
      &POISSON<br>
         PERIODIC XYZ                   !default<br>
      &END POISSON<br>
<br>
      &QS<br>
         METHOD GPW<br>
         EPS_DEFAULT 1.0E-16    !default<br>
      &END QS<br>
      &MGRID<br>
         NGRIDS 4 !default<br>
         CUTOFF 280 !default<br>
         REL_CUTOFF 40 !default<br>
      &END MGRID<br>
      &EXCITED_STATES T<br>
       STATE 1           ! the excited state to be optimized<br>
      &END EXCITED_STATES<br>
      &SCF<br>
         SCF_GUESS ATOMIC               !default<br>
         EPS_SCF 1.0E-7                 !default<br>
         MAX_SCF 300<br>
         &OT<br>
          MINIMIZER DIIS<br>
          PRECONDITIONER FULL_SINGLE_INVERSE<br>
         &END<br>
         &OUTER_SCF<br>
          EPS_SCF 1.0E-7<br>
          MAX_SCF 10<br>
         &END<br>
      &END SCF<br>
      &XC<br>
         &XC_FUNCTIONAL PBE<br>
         &END XC_FUNCTIONAL<br>
         &VDW_POTENTIAL<br>
           DISPERSION_FUNCTIONAL  PAIR_POTENTIAL<br>
           &PAIR_POTENTIAL<br>
             REFERENCE_FUNCTIONAL  PBE<br>
             TYPE  DFTD3(BJ)<br>
             PARAMETER_FILE_NAME  dftd3.dat<br>
             LONG_RANGE_CORRECTION  .FALSE.<br>
             VERBOSE_OUTPUT  TRUE<br>
           &END PAIR_POTENTIAL<br>
         &END VDW_POTENTIAL<br>
         &XC_GRID<br>
         XC_DERIV SPLINE2_SMOOTH<br>
         &END XC_GRID<br>
      &END XC<br>
   &END DFT<br>
&END FORCE_EVAL<br>
<br>
<br>
with regards<br>
Simil<br>
<br>
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</blockquote></div>

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