[CP2K-user] [CP2K:21642] Re: DD-CAM in CP2k

[Frederick Stein]

Dear Michele,
Because you are interested in a range-separated hybrid functional, you have 
to setup the HF section accordingly (CP2K does not do that automatically, 
see https://www.cp2k.org/_media/events:2019_ghent:admm.pdf 
or https://github.com/cp2k/cp2k/tree/master/data/xc_section for more 
inspiration). Beware that you need to convert the 
short-range/long-range-split to a Coulomb/long-range split. Your HF section 
should look as follows
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIXED_CL_TRUNC
OMEGA 0.75
# the same as the amount of HF short-range exchange
SCALE_COULOMB 1.0
# the same as the amount of long-range MINUS the amount of short-range 
exchange
SCALE_LONGRANGE -0.8
# A bit less than half of the distance to the nearest neighbor
CUTOFF_RADIUS 5.5
T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat 
&END
<your other options>
&END HF

HTH,
Frederick
Michele Loriso schrieb am Mittwoch, 9. Juli 2025 um 14:04:56 UTC+2:

> Dear CP2k community, 
> our team is currently performing geometry optimizations and single points 
> on several zinc(II) bulks, and using v. 10.0.
> While attempting to run geo_opts and wfn_opts using a DD-CAM functional 
> (reported below the input file), we obtained an absurd value for the 
> HOMO-LUMO gap (ca. 9 eV) of ZnO.
> May I ask you for an advice in assemblying the input file?
> Thanks in advance!
>
> &XC
>  &XC_FUNCTIONAL
>         &HYB_GGA_XC_CAM_PBEH
>           SCALE 0.0         
>           _OMEGA 0.75          ! Range-separation parameter (in Bohr⁻¹)
>           _ALPHA 1.0           ! Short-range HF exchange
>           _BETA 0.20           ! Long-range HF exchange
>         &END HYB_GGA_XC_CAM_PBEH
>  &END XC_FUNCTIONAL
> &HF
> &SCREENING
> EPS_SCHWARZ 1.0E-6
> SCREEN_ON_INITIAL_P FALSE
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 5.5
> T_C_G_DATA  /g100_work/IscrC_MHP-DEF/t_c_g.dat
> &END INTERACTION_POTENTIAL
> &MEMORY
> MAX_MEMORY 3600
> EPS_STORAGE_SCALING 0.1
> &END MEMORY
>
> &END HF
>     &END XC
>

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