<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> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.<br> <br> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/eEMybDTQKg8/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/eEMybDTQKg8/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759116E40EEDF86E28CC1D59FA59%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759116E40EEDF86E28CC1D59FA59%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAMRUj94nEPcjGTwR8bq1RygPG14A%3Df_2t-DPVoD4G8A3MjPgeQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAMRUj94nEPcjGTwR8bq1RygPG14A%3Df_2t-DPVoD4G8A3MjPgeQ%40mail.gmail.com</a>.<br />