[CP2K:7426] I need help for HSE-functional calculation

chris7 kramchr... at gmail.com
Fri Feb 12 13:43:34 CET 2016


Hi,

Cordial thanks to both!!

Best regards

chris

Am Freitag, 12. Februar 2016 13:25:50 UTC+1 schrieb Zhendong Guo:
>
> Hi,
> please ignore it directly.
> Zhendong
>
> On Fri, Feb 12, 2016 at 11:08 AM, <hut... at chem.uzh.ch <javascript:>> 
> wrote:
>
>> Hi
>>
>> this warning is related to a problem described in detail in
>>
>> M. Guidon et al J. Chem. Theory Comput. 2009, 5, 3010–3021
>>
>> Your options are:
>>
>> 1) ignore it and hope your numerics is OK, very well possible as
>>    you are using a small ADMM basis
>>
>> 2) go to a larger simulation box
>>
>> 3) Switch to the truncated PBE0 functional as described in the paper.
>>
>> Also have a look at the different integral screening options in
>> order to make the calculation more stable.
>>
>> regards
>>
>> Juerg
>>
>> --------------------------------------------------------------
>> Juerg Hutter                         Phone : ++41 44 635 4491
>> Institut für Chemie C                FAX   : ++41 44 635 6838
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
>> <javascript:>
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
>> cp... at googlegroups.com <javascript:>
>> From: Apostolidou Christina
>> Sent by: cp... at googlegroups.com <javascript:>
>> Date: 02/12/2016 10:03AM
>> Subject: [CP2K:7424] I need help for HSE-functional calculation
>>
>> Dear cp2k developers,
>>
>> Please help me.
>>
>> I am trying to perform an AIMD-calculation with the HSE-functional.
>>
>> I get the following warning:
>>
>>  *** 15:27:23 WARNING in hfx_types:hfx_create_neighbor_cells :: 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.       
>> ***
>>  *** hfx_types.F line 1448  
>>
>> This is my input:
>>
>> &GLOBAL
>>  PROJECT auxpothse_funco19
>>  RUN_TYPE MD
>>  PRINT_LEVEL LOW
>>  FFTW_PLAN_TYPE PATIENT
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>  &DFT
>>   BASIS_SET_FILE_NAME BASIS_ALL
>>   POTENTIAL_FILE_NAME POTENTIAL
>>  UKS
>>  multiplicity 2
>>   &MGRID
>>    CUTOFF 280
>>    REL_CUTOFF 40
>>    NGRIDS 5
>>   &END
>>  &QS
>>    EPS_FILTER_MATRIX 1.0E-12
>>    EPS_PGF_ORB 1.0E-12
>>   &END
>>  &AUXILIARY_DENSITY_MATRIX_METHOD
>>    METHOD BASIS_PROJECTION
>>    ADMM_PURIFICATION_METHOD MO_DIAG
>>   &END
>>   &SCF
>>    SCF_GUESS ATOMIC
>> #  SCF_GUESS RESTART
>>    MAX_SCF 1000
>>    EPS_SCF 1.0E-5
>>    &OT
>>     MINIMIZER CG
>>     PRECONDITIONER FULL_ALL
>>  ENERGY_GAP 0.002
>>    &END
>>    &OUTER_SCF
>>     EPS_SCF 1.0E-5
>>     MAX_SCF 20
>>    &END
>>   &END
>> #  &LOCALIZE
>> #   METHOD CRAZY
>> #   MAX_ITER 2000
>> #   USE_HISTORY
>> #   &PRINT
>> #    &WANNIER_CENTERS
>> #     &EACH
>> #      MD 8
>> #     &END
>> #     IONS+CENTERS
>> #     FILENAME =ohradikal-wannier.xyz
>> #    &END
>> #   &END
>> #  &END
>>  &XC
>>  &XC_FUNCTIONAL
>>   &XWPBE
>>      SCALE_X -0.25
>>      SCALE_X0 1.0
>>      OMEGA 0.2
>>    &END
>>    &PBE
>>       SCALE_X 0.0
>>       SCALE_C 1.0
>>    &END PBE
>>  &END XC_FUNCTIONAL
>>  &XC_GRID
>>     XC_DERIV NN10_SMOOTH
>>     XC_SMOOTH_RHO NN10
>>    &END
>>   &HF
>>    &INTERACTION_POTENTIAL
>>     POTENTIAL_TYPE SHORTRANGE
>>     OMEGA 0.19
>>     &END
>>        &SCREENING
>>           EPS_SCHWARZ 1.0E-10
>>         &END
>>        FRACTION 0.25
>>       &END
>>    &VDW_POTENTIAL
>>     DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>     &PAIR_POTENTIAL
>>      TYPE DFTD3
>>      PARAMETER_FILE_NAME dftd3.dat
>>      REFERENCE_FUNCTIONAL PBE
>>     &END
>>    &END
>>   &END
>> #  &PRINT
>> #   &E_DENSITY_CUBE
>> #    &EACH
>> #     MD 8
>> #    &END
>> #    FILENAME =Phenol-density.cube
>> #    APPEND
>> #    STRIDE 2 2 2
>> #   &END
>> #  &END
>>  &END
>>
>>  &SUBSYS
>>   &CELL
>>    ABC 9.988226 9.988226 9.988226
>>   &END
>>   &COORD             
>>  &END
>>   &KIND H
>>    BASIS_SET DZVP-MOLOPT-SR-GTH
>>   AUX_FIT_BASIS_SET cFIT3
>>    POTENTIAL GTH-PBE-q1
>>   &END
>> #  &KIND C
>> #   BASIS_SET DZVP-MOLOPT-SR-GTH
>> #   POTENTIAL GTH-B3LYP-q4
>> #  &END
>>   &KIND O
>>    BASIS_SET DZVP-MOLOPT-SR-GTH
>>    AUX_FIT_BASIS_SET cFIT3
>>    POTENTIAL GTH-PBE-q6
>>   &END
>>  &END
>> &END
>>
>> &MOTION
>>  &MD
>>   ENSEMBLE NVT
>>   STEPS 10000
>>   TIMESTEP 0.5
>>   &THERMOSTAT
>>    TYPE NOSE
>>    REGION MASSIVE
>>    &NOSE
>>     TIMECON 10
>>    &END
>>   &END
>>   TEMPERATURE 370.15
>>  &END
>>  &PRINT
>>   &RESTART
>>    &EACH
>>     MD 1
>>    &END
>>   &END
>>  &END
>> &END
>>
>> #&EXT_RESTART
>> # RESTART_FILE_NAME -1.restart
>> # RESTART_THERMOSTAT F
>> #&END
>>
>>
>> I
>>  tried also to vary the cutoff-radii in the SE-Section: There are the
>> following subsections in which you can define the cutoff-radius:
>> COULOMB, EXCHANGE, SCREENING, LR_CORRECTION. (I tried it also with very 
>> small cutoff-radii)
>>
>> Nothing helps!
>> Does anyone has another idea or knows this problem?
>> Maybe I forgot one keyword which defines the cutoff-radius?
>>
>> I
>>  need to take the HSE06 functional because I need the screened exchange
>> in combination with the MIC in order to calculate my system as a
>> condensed phase.
>>
>> Thank you!
>>
>> Best regards
>>
>> Christina Apostolidou
>>
>>
>>
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>
>
>
> -- 
> Zhendong Guo 
> Phone: +41786943316
> Email:  zhend... at gmail.com <javascript:>
>             zhen... at epfl.ch <javascript:>
> -------------------------------------------------------------------------------------------------
>
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