<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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<p></p>
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