<div>Dear all, <br /></div><div>I am trying an excited state optimization with a supercell approach. <br /></div><div>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 /></div><div>Could anyone tell me what is the problem? I am attaching my input: <br /></div><div>(My geometry is not optimized even after 200 steps). <br /></div><div><br /></div><div>&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</div><div>   &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</div><div>      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</div><div>      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</div><div>          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</div><div><br /></div><div><br /></div><div>with regards</div><div>Simil <br /></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/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/52f385da-d503-4797-8209-adba6008e6fbn%40googlegroups.com</a>.<br />