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

Zhendong Guo zhendon... at gmail.com
Fri Feb 12 13:25:47 CET 2016


Hi,
please ignore it directly.
Zhendong

On Fri, Feb 12, 2016 at 11:08 AM, <hut... at chem.uzh.ch> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
> From: Apostolidou Christina
> Sent by: cp... at googlegroups.com
> 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:  zhendon... at gmail.com
            zhendo... at epfl.ch
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