[CP2K-user] [CP2K:21266] TDDFT periodic with Hybrid functional

[oandr...@gmail.com]

Dear Cp2k devs and users, 

I am trying to do a tddft calculation for a periodic system  using a 
modified hybrid functional where HF is 15%

&AUXILIARY_DENSITY_MATRIX_METHOD
       ADMM_PURIFICATION_METHOD NONE
       METHOD BASIS_PROJECTION
       EXCH_SCALING_MODEL NONE
       EXCH_CORRECTION_FUNC PBEX
     &END AUXILIARY_DENSITY_MATRIX_METHOD
     &QS
       EPS_PGF_ORB  1.0000000000000001E-032
       METHOD GPW
     &END QS
     &MGRID
       NGRIDS 5
       CUTOFF  7.0000000000000000E+002
       REL_CUTOFF  7.0000000000000000E+001
     &END MGRID
     &XC
       DENSITY_CUTOFF  1.0000000000000000E-010
       GRADIENT_CUTOFF  1.0000000000000000E-010
       TAU_CUTOFF  1.0000000000000000E-010
       &XC_FUNCTIONAL NO_SHORTCUT
         &PBE T
           SCALE_X  8.4999999999999998E-001
           SCALE_C  1.0000000000000000E+000
         &END PBE
         !&PBE_HOLE_T_C_LR T
         !  SCALE_X  1.4999999999999999E-001
         !  CUTOFF_RADIUS  8.0000000000000000E+000
         !&END PBE_HOLE_T_C_LR
       &END XC_FUNCTIONAL
       &HF
         FRACTION  1.5000000000000022E-001
         &SCREENING
           EPS_SCHWARZ  9.9999999999999995E-008
           SCREEN_ON_INITIAL_P F
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE TRUNCATED
           CUTOFF_RADIUS  8.0000000000000000E+000
       T_C_G_DATA "t_c_g.dat"
         &END INTERACTION_POTENTIAL
         &MEMORY
           EPS_STORAGE_SCALING  1.0000000000000001E-001
           MAX_MEMORY 40000
         &END MEMORY
       &END HF
     &END XC


I was wondering If I should define the XC_FUNCTIONAL in the TDDFPT section 
, or if like this is enough 

 &PROPERTIES
      &TDDFPT                        
       KERNEL FULL                       
      NSTATES 10                  
       MAX_ITER   100              
       CONVERGENCE [eV] 1.0e-7         
      ADMM_KERNEL_XC_CORRECTION T
       &MGRID                    
         CUTOFF 700                   
         REL_CUTOFF 70                
       &END MGRID
     &PRINT
       &NTO_ANALYSIS
        CUBE_FILES T
        STRIDE  3 3 3
       &END NTO_ANALYSIS
     &END PRINT
     &END TDDFPT
    &END PROPERTIES

or should i include 

     &XC
       &XC_FUNCTIONAL NO_SHORTCUT
         &PBE T
           SCALE_X  8.4999999999999998E-001
           SCALE_C  1.0000000000000000E+000
         &END PBE
         !&PBE_HOLE_T_C_LR T
         !  SCALE_X  1.4999999999999999E-001
         !  CUTOFF_RADIUS  8.0000000000000000E+000
         !&END PBE_HOLE_T_C_LR
       &END XC_FUNCTIONAL
       &HF
         FRACTION  1.5000000000000022E-001
         &SCREENING
           EPS_SCHWARZ  9.9999999999999995E-008
           SCREEN_ON_INITIAL_P F
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE TRUNCATED
           CUTOFF_RADIUS  8.0000000000000000E+000
           T_C_G_DATA "t_c_g.dat"
         &END INTERACTION_POTENTIAL
       &END HF
     &END XC

In the XC definition of TDDFPT , 

Thank you for your suggestions and help

Andres Ortega-Guerrero
nanotech at surfaces | EMPA 

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/2057888c-c55f-46f1-877e-88d130612009n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250306/3b56c51d/attachment.htm>