[CP2K:7426] I need help for HSE-functional calculation
Zhendong Guo
zhendon... at gmail.com
Fri Feb 12 12:25:47 UTC 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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