[CP2K:8701] Error of Hybrid DFT

[S Ling]

See here:

https://www.cp2k.org/faq:hfx_eps_warning

You may need to use the ADMM method for hybrid DFT calculation of a 3x3x3
supercell of ZnO. Please have a look at my slides (
https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_hybrids.pdf) on
how to use ADMM method for hybrid DFT calculations in CP2K.

SL

On 16 February 2017 at 11:14, Shun <shun3... at gmail.com> wrote:

>
> Dear all
>
> HI. I am trying to calculate Band-gap of ZnO by means of Hybrid-DFT (PBE
> and HF) with reference to this example file (https://www.cp2k.org/
> exercises:2014_ethz_mmm:tio2_gap)
> But, an Error message appeared immediately after starting this
> calculation. the message is as follows. What do I have to do to solve this
> problem? I guess this question is very stupid but I have no idea.
>
>
> **********************
>  *** WARNING in hfx_energy_potential.F:626 :: The Kohn Sham matrix is not
> ***
>  *** 100% occupied. This may result in uncorrect Hartree-Fock results. Try
> ***
>  *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section.
> ***
> ***********************
>
> ****input****
>
> &GLOBAL
>    PROJECT_NAME zno
>    RUN_TYPE  CELL_OPT
>  &END GLOBAL
>  &MOTION
>    &GEO_OPT
>      OPTIMIZER BFGS
>      MAX_ITER  500
>      MAX_DR     1E-6
>      MAX_FORCE     1E-06
>    &END GEO_OPT
>    &CELL_OPT
>      OPTIMIZER BFGS
>      MAX_ITER  500
>      MAX_DR     1E-6
>      MAX_FORCE     1E-06
>    &END CELL_OPT
>  &END MOTION
>  &FORCE_EVAL
>    STRESS_TENSOR ANALYTICAL
>    METHOD  QS
>    &DFT
>     BASIS_SET_FILE_NAME /cp2k-3.0/data/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME /cp2k-3.0/data/POTENTIAL
>     &SCF
>       SCF_GUESS  RESTART
>       EPS_SCF 1.0E-8
>       MAX_SCF 10
>       &OUTER_SCF
>         EPS_SCF 1.0E-8
>         MAX_SCF 1000
>       &END OUTER_SCF
>       &OT ON
>         PRECONDITIONER FULL_SINGLE_INVERSE
>         MINIMIZER DIIS
>       &END OT
>     &END SCF
>     &QS
>       METHOD  GPW
>     &END QS
>     &MGRID
>       CUTOFF    500
>     &END MGRID
>
>   &PRINT              ! section required to obtain the HOMO-LUMO gap.
>      &MO_CUBES
>        WRITE_CUBE .FALSE. ! no cube file is generated
>        NHOMO 1            ! but we require 1 HOMO and 1 LUMO  in the output
>        NLUMO 1            ! so that we get the band gap
>      &END
>   &END
>     &XC                      ! this is the section to define the
> electronic exchange
>       &XC_FUNCTIONAL          ! our functional is hybrid
>
>          &PBE                 ! it has 75% of PBE
>            SCALE_X 0.75
>            SCALE_C 1.0
>          &END
>          &PBE_HOLE_T_C_LR
>            SCALE_X 0.25       ! + 25% of truncated PBE0 functional - that
> includes exact hfx
>            CUTOFF_RADIUS 3.5  ! that has interaction truncated at 3.5 A
> from the atomic core
>          &END
>       &END XC_FUNCTIONAL
>       &HF
>         FRACTION 0.25         ! this is the hfx section. The amount of hfx
> must be consistent with above
>         &SCREENING            ! Screening of the electronic repulsion up
> to the given threshold. This section is needed
>           EPS_SCHWARZ 1.0E-6
>           SCREEN_ON_INITIAL_P TRUE  ! having an external wave-function, a
> preliminary screening
>         &END                        ! can be performed to speed up
> calculations
>         &INTERACTION_POTENTIAL      ! Sets up interaction potential
> between the two regions
>           POTENTIAL_TYPE TRUNCATED  ! the potential is  truncated
>           CUTOFF_RADIUS 3.5         ! at 3.5 A (see above)
> #          T_C_G_DATA ./t_c_g.dat    ! external file with parameters
> needed to truncate the potential
>         &END
>       &END
>      &END
>  &END DFT
>    &SUBSYS
>
> &CELL
>   PERIODIC XYZ
>   A   2.814062947057155  -1.624700000000000   0.000000000000000
>   B   0.000000000000000   3.249400000000000   0.000000000000000
>   C   0.000000000000000   0.000000000000000   5.203800000000000
>        MULTIPLE_UNIT_CELL  3 3 3    ! a 2x2x1 system is required to get
> realistic results
> &END CELL
>
> &COORD
> Zn  0.938020982352385   1.624700000000000   0.000000000000000
> Zn  1.876041964704770   0.000000000000000   2.601900000000000
> O  0.938020982352385   1.624700000000000   1.988371980000000
> O  1.876041964704770   0.000000000000000   4.590271980000001
> &END COORD
>
> &TOPOLOGY
>        MULTIPLE_UNIT_CELL  3 3 3
> &END TOPOLOGY
>
> &TOPOLOGY
>        MULTIPLE_UNIT_CELL  3 3 3
> &END TOPOLOGY
>
>
> @set FUNCTIONAL PBE
>      &KIND Zn
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-${FUNCTIONAL}-q12
>      &END KIND
>      &KIND O
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-${FUNCTIONAL}-q6
>      &END KIND
>    &END SUBSYS
>  &END FORCE_EVAL
>
> ****************************************************
>
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