Error of Hybrid DFT

Shun shun3... at gmail.com
Thu Feb 16 11:14:56 UTC 2017


 
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
                               
****************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170216/761a9921/attachment.htm>


More information about the CP2K-user mailing list