[CP2K:8701] Error of Hybrid DFT
S Ling
lingsa... at gmail.com
Thu Feb 16 11:46:53 UTC 2017
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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