<div>Hi all!</div><div>I have a problem with charged systems. I read that there should be automatically a charge background correction in cp2k. I wanted to put -1 charge on my periodic solid system and it gives me unrealistic HOMO-LUMO gap as well as excitation energies.</div><div>My uncharged system has a band gap of ca. 4eV</div><div>with the extra charge it is -4ev and also the excitation energies are: TDDFPT| 1 -4.90388 6.6514E-02 1.1237E-01 6.9805E-02 -2.63401E-03 TDDFPT| 2 -4.41576 1.5198E-02 7.6006E-02 4.8727E-02 -9.06818E-04 TDDFPT| 3 -3.06657 3.1150E-01 2.4287E-01 1.6674E-01 -1.38103E-02 TDDFPT| 4 -0.86657 1.0274E+00 5.7287E-01 6.6111E-01 -3.86559E-02 TDDFPT| 5 -0.73913 2.1315E+00 1.9346E+00 3.7857E-01 -1.52639E-01 TDDFPT| 6 -0.70470 4.0579E+00 1.7798E+00 8.2125E-01 -3.50632E-01 TDDFPT| 7 -0.67319 7.4310E+00 3.8930E+00 3.2962E-01 -1.16248E+00 TDDFPT| 8 -0.63574 1.4686E+00 1.1029E+00 2.5738E-01 -5.35724E-02 TDDFPT| 9 -0.62635 7.3774E+00 3.9100E+00 6.9441E-01 -1.07719E+00 TDDFPT| 10 -0.60103 6.9763E+00 2.9443E+00 7.6770E-01 -8.52972E-01 Can someone tell me why this is happening or is there some problem in my input file (see down). Thank you!!!!</div><div>Nora Kovacs input: &GLOBAL PROJECT opt32_charged RUN_TYPE ENERGY PREFERRED_DIAG_LIBRARY SL PRINT_LEVEL medium &END GLOBAL &FORCE_EVAL METHOD Quickstep &PROPERTIES &TDDFPT ! input section for TDDFPT KERNEL FULL ! specification of the underlying kernel matrix K ! FULL kernel is for GGA and hybrid functional computations ! sTDA kernel is referring to a semi-empirical sTDA computation NSTATES 10 ! specifies the number of excited states to be computed MAX_ITER 100 ! number of iterations for the Davidson algorithm CONVERGENCE [eV] 1.0e-5 ! convergence threshold in eV NLUMO 400 RKS_TRIPLETS F ! Keyword to choose between singlet and triplet excitations &MGRID CUTOFF 550 # separate cutoff for TDDFPT calc &END &PRINT &NTO_ANALYSIS CUBE_FILES &END NTO_ANALYSIS &END PRINT &END TDDFPT &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME POTENTIAL LSD !WFN_RESTART_FILE_NAME opt32_charged-RESTART.wfn SURFACE_DIPOLE_CORRECTION .TRUE. CHARGE -1 &MGRID CUTOFF 250 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-17 EPS_PGF_ORB 1.0E-30 &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX &END AUXILIARY_DENSITY_MATRIX_METHOD &SCF SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess MAX_SCF 700 EPS_SCF 5.0E-4 ! ADDED_MOS 100 CHOLESKY INVERSE &OT .TRUE. &END OT &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 0.2 #1.5 NBROYDEN 8 &END &END SCF &PRINT &MO_CUBES WRITE_CUBE F NHOMO 1 NLUMO 1 &END MO_CUBES &PDOS NLUMO -1 COMPONENTS T !LIST &END &END PRINT &XC &XC_FUNCTIONAL &PBE SCALE_X 0.75 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE3_SMOOTH &END XC_GRID &HF &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P .TRUE. &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 8.0 T_C_G_DATA ./t_c_g.dat &END &MEMORY MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END FRACTION 0.25 &END HF &END XC &END DFT &SUBSYS &KIND W POTENTIAL GTH-PBE POTENTIAL_TYPE GTH BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT10 &END KIND &KIND Nb POTENTIAL GTH-PBE BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL_TYPE GTH BASIS_SET AUX_FIT cFIT10 &END KIND &KIND O POTENTIAL GTH-PBE BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL_TYPE GTH BASIS_SET AUX_FIT cFIT3 &END KIND &KIND Li POTENTIAL GTH-PBE BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL_TYPE GTH BASIS_SET AUX_FIT cFIT3 &END KIND &CELL A 18.79885064 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 18.79885064 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 62.63355178 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_NAME opt32.xyz COORD_FILE_FORMAT XYZ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/efdd248e-4328-4736-9203-f8bc1598d506n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/efdd248e-4328-4736-9203-f8bc1598d506n%40googlegroups.com</a>.