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>
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