[CP2K-user] [CP2K:20158] Re: HSE06 with periodic systems

[Frederick Stein]

Dear Nóra,
This warning is not of concern in case of HSE06 (and similar functionals). 
CP2K raises this warning to inform the user of a potential violation of the 
minimum image convention meaning that the range of the interaction 
potential is supposed to smaller than half of the distance to the nearest 
neighbor. Its violation leads to unphysical double-counting of interacting 
reducing the numerical stability, but may be ignored in case of HSE. It is 
mostly of concern if you employ a truncated Coulomb potential with a cutoff 
radius larger than half the distance to the nearest neighbor.
Considering your input file, I wonder about the tight EPS_DEFAULT and 
especially EPS_PGF_ORB. Did you check that you actually need these tight 
thresholds? Unfortunately, some regtests employ these tight values although 
they are usually not necessary. I have never used EPS_PGF_ORB lower than 
1.0E-7. EPS_DEFAULT also determines the range of the short-ranged Coulomb 
potential. In your case, you will probably not be able to reduce it to 
prevent the warning. You may get a first guess by testing with PBE.
Best,
Frederick

Nóra Kovács schrieb am Freitag, 3. Mai 2024 um 09:17:26 UTC+2:

> Dear cp2k community,
>
> I have been using the cp2k.9.1 version and I want to use for a periodic 
> solid HSE06, but no matter what cutoff parameter I put in the input file it 
> gives the same error:
> *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation 
>      ***
>  *** requested with use of a truncated or shortrange potential. The cutoff 
> ***
>  *** radius is larger than half the minimal cell dimension. This may lead 
>  ***
>  *** to unphysical total energies. Reduce the cutoff radius in order to 
>    ***
>  *** avoid possible problems.
>
> Can someone tell me if is it a problem with the cp2k version or I have 
> some mistakes in my input file?
>
> Thank you for your help!
>
> This is my input file:
> &GLOBAL
>   PROJECT 32_hse06
>   RUN_TYPE ENERGY
>   PREFERRED_DIAG_LIBRARY SL
>   PRINT_LEVEL medium
> &END GLOBAL
>
>
> &FORCE_EVAL
>   METHOD Quickstep
>
> &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     BASIS_SET_FILE_NAME BASIS_ADMM
>     BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
>     LSD
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     WFN_RESTART_FILE_NAME pbe_standard-RESTART.wfn
>     SURFACE_DIPOLE_CORRECTION .TRUE.
>     &MGRID
>       CUTOFF 250
>     &END MGRID
>
>     &QS
>       METHOD GPW
>       EPS_FILTER_MATRIX 0.0e0
>       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 MO_DIAG
>             !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   500
>       EPS_SCF   5.0E-5
>       CHOLESKY INVERSE
>
>       &OT .TRUE.
>       &END OT
>
>     &END SCF
>
>     &PRINT
>        &MO_CUBES
>            WRITE_CUBE F
>            NHOMO 1
>            NLUMO 1
>        &END MO_CUBES
>     &END PRINT
>
>     &XC
>       &HF
>         FRACTION 0.25
>         &INTERACTION_POTENTIAL
>           OMEGA 0.11
>           POTENTIAL_TYPE SHORTRANGE
>           CUTOFF_RADIUS 7.0
>         &END INTERACTION_POTENTIAL
>         &MEMORY
>           EPS_STORAGE_SCALING 0.1
>           MAX_MEMORY 900
>         &END MEMORY
>         &SCREENING
>           EPS_SCHWARZ 1.0E-6
>           SCREEN_ON_INITIAL_P FALSE
>         &END SCREENING
>       &END HF
>       &XC_FUNCTIONAL
>         &PBE
>           SCALE_C 1.0
>           SCALE_X 0.0
>         &END PBE
>         &XWPBE
>           OMEGA 0.11
>           SCALE_X -0.25
>           SCALE_X0 1.0
>         &END XWPBE
>       &END XC_FUNCTIONAL
>     &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
>            ! POTENTIAL_TYPE GTH
>             BASIS_SET  DZVP-MOLOPT-SR-GTH
>             BASIS_SET AUX_FIT cFIT10
>     &END KIND
>     &KIND O
>             BASIS_SET TZV2P-MOLOPT-GTH
>             BASIS_SET AUX_FIT SZV-MOLOPT-GTH
>             POTENTIAL GTH-PBE
>             !POTENTIAL_TYPE GTH
>     &END KIND
>     &KIND Li
>             BASIS_SET GTH-def2-QZVP
>             BASIS_SET AUX_FIT cFIT4
>             POTENTIAL GTH-PBE
>     &END KIND
>     &CELL
>       A     18.79885064 0.0000000000000000 0.0000000000000000
>       B     0.0000000000000000  18.79885064 0.0000000000000000
>       C     0.0000000000000000 0.0000000000000000 42.63355178
>       PERIODIC XYZ
>     &END CELL
>     &TOPOLOGY
>         COORD_FILE_NAME     prst_32.xyz
>         COORD_FILE_FORMAT   XYZ
>     &END TOPOLOGY
>   &END SUBSYS
> &END FORCE_EVAL

-- 
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 on the web visit https://groups.google.com/d/msgid/cp2k/ce42a597-36d5-419c-8eb6-c5184e70ad0bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240503/ac8369f1/attachment-0001.htm>