[CP2K-user] [CP2K:20183] Re: HSE06 with periodic systems

[Nóra Kovács]

Thank you! 

Frederick Stein a következőt írta (2024. május 3., péntek, 10:38:48 UTC+2):

> 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
>>
>>

-- 
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/01e5423d-cd3d-47ee-9bcc-43ecf1497e6en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240506/ab7aa432/attachment-0001.htm>