[CP2K-user] [CP2K:20159] Re: HSE06 with periodic systems

[Frederick Stein]

PS: The CUTOFF_RADIUS is only relevant for the truncated Coulomb potential 
but ignored in your case. The internal cutoff radius r_c of the 
short-ranged Coulomb potential is chosen such that V(r_c)=EPS_DEFAULT.

Frederick Stein schrieb am Freitag, 3. Mai 2024 um 10:36:59 UTC+2:

> 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
>
>

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