Dear Cp2k devs and users, <div><br /><div>I am trying to do a tddft calculation for a periodic system  using a modified hybrid functional where HF is 15%</div><div><br /></div><div>&AUXILIARY_DENSITY_MATRIX_METHOD<br />       ADMM_PURIFICATION_METHOD NONE<br />       METHOD BASIS_PROJECTION<br />       EXCH_SCALING_MODEL NONE<br />       EXCH_CORRECTION_FUNC PBEX<br />     &END AUXILIARY_DENSITY_MATRIX_METHOD<br />     &QS<br />       EPS_PGF_ORB  1.0000000000000001E-032<br />       METHOD GPW<br />     &END QS<br />     &MGRID<br />       NGRIDS 5<br />       CUTOFF  7.0000000000000000E+002<br />       REL_CUTOFF  7.0000000000000000E+001<br />     &END MGRID<br />     &XC<br />       DENSITY_CUTOFF  1.0000000000000000E-010<br />       GRADIENT_CUTOFF  1.0000000000000000E-010<br />       TAU_CUTOFF  1.0000000000000000E-010<br />       &XC_FUNCTIONAL NO_SHORTCUT<br />         &PBE T<br />           SCALE_X  8.4999999999999998E-001<br />           SCALE_C  1.0000000000000000E+000<br />         &END PBE<br />         !&PBE_HOLE_T_C_LR T<br />         !  SCALE_X  1.4999999999999999E-001<br />         !  CUTOFF_RADIUS  8.0000000000000000E+000<br />         !&END PBE_HOLE_T_C_LR<br />       &END XC_FUNCTIONAL<br />       &HF<br />         FRACTION  1.5000000000000022E-001<br />         &SCREENING<br />           EPS_SCHWARZ  9.9999999999999995E-008<br />           SCREEN_ON_INITIAL_P F<br />         &END SCREENING<br />         &INTERACTION_POTENTIAL<br />           POTENTIAL_TYPE TRUNCATED<br />           CUTOFF_RADIUS  8.0000000000000000E+000</div><div>       T_C_G_DATA "t_c_g.dat"<br />         &END INTERACTION_POTENTIAL<br />         &MEMORY<br />           EPS_STORAGE_SCALING  1.0000000000000001E-001<br />           MAX_MEMORY 40000<br />         &END MEMORY<br />       &END HF<br />     &END XC</div><div><br /></div><div><br /></div><div>I was wondering If I should define the XC_FUNCTIONAL in the TDDFPT section , or if like this is enough </div><div><br /></div><div> &PROPERTIES<br />      &TDDFPT                        <br />       KERNEL FULL                       <br />      NSTATES 10                  <br />       MAX_ITER   100              <br />       CONVERGENCE [eV] 1.0e-7         <br />      ADMM_KERNEL_XC_CORRECTION T<br />       &MGRID                    <br />         CUTOFF 700                   <br />         REL_CUTOFF 70                <br />       &END MGRID<br />     &PRINT<br />       &NTO_ANALYSIS<br />        CUBE_FILES T<br />        STRIDE  3 3 3<br />       &END NTO_ANALYSIS<br />     &END PRINT<br />     &END TDDFPT<br />    &END PROPERTIES</div><div><br /></div><div>or should i include </div><div><br /></div><div>     &XC<br />       &XC_FUNCTIONAL NO_SHORTCUT<br />         &PBE T<br />           SCALE_X  8.4999999999999998E-001<br />           SCALE_C  1.0000000000000000E+000<br />         &END PBE<br />         !&PBE_HOLE_T_C_LR T<br />         !  SCALE_X  1.4999999999999999E-001<br />         !  CUTOFF_RADIUS  8.0000000000000000E+000<br />         !&END PBE_HOLE_T_C_LR<br />       &END XC_FUNCTIONAL<br />       &HF<br />         FRACTION  1.5000000000000022E-001<br />         &SCREENING<br />           EPS_SCHWARZ  9.9999999999999995E-008<br />           SCREEN_ON_INITIAL_P F<br />         &END SCREENING<br />         &INTERACTION_POTENTIAL<br />           POTENTIAL_TYPE TRUNCATED<br />           CUTOFF_RADIUS  8.0000000000000000E+000<br />           T_C_G_DATA "t_c_g.dat"<br />         &END INTERACTION_POTENTIAL<br />       &END HF<br />     &END XC</div><div><br /></div><div>In the XC definition of TDDFPT , </div><div><br /></div><div>Thank you for your suggestions and help</div><div><br /></div><div>Andres Ortega-Guerrero</div><div>nanotech@surfaces | EMPA </div></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 visit <a href="https://groups.google.com/d/msgid/cp2k/2057888c-c55f-46f1-877e-88d130612009n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2057888c-c55f-46f1-877e-88d130612009n%40googlegroups.com</a>.<br />