The WARNING about HSE calculation

Zhendong Guo zhendon... at gmail.com
Sun Jul 12 18:46:12 CEST 2015


Dear Everyone
    I am calculating the gap of amorphous-Al2O3 with HSE and met such an
warning:

 *** 00:17:01 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 1450

Could you help me check my input file and let me know how to solve this
warning?

The following is my input file:
&GLOBAL
  PROJECT      amorphous-Al2O3
  RUN_TYPE     ENERGY
  PRINT_LEVEL  LOW
  WALLTIME     43200
&END GLOBAL

&FORCE_EVAL
  METHOD           Quickstep
  STRESS_TENSOR    ANALYTICAL
  &PRINT
    &STRESS_TENSOR
    &END STRESS_TENSOR
  &END PRINT

  &DFT
    BASIS_SET_FILE_NAME     ./BASIS_MOLOPT
    BASIS_SET_FILE_NAME     ./BASIS_ADMM
    POTENTIAL_FILE_NAME     ./GTH_POTENTIALS
    WFN_RESTART_FILE_NAME   ./amorphous-Al2O3-RESTART.wfn
 !  CHARGE -1
 !  LSD
    &MGRID
      CUTOFF       800
      REL_CUTOFF    60
    &END MGRID

    &QS
      EPS_DEFAULT  1.0E-15
      EPS_PGF_ORB  1.0E-20
    &END QS

    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD MO_DIAG
    &END AUXILIARY_DENSITY_MATRIX_METHOD

    &SCF
      SCF_GUESS RESTART
      EPS_SCF    1.0E-7
      MAX_SCF    50
      MAX_ITER_LUMOS 10000
      EPS_LUMOS      1.0E-7

      &OT
        MINIMIZER        CG
        PRECONDITIONER   FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF    1.0E-7
        MAX_SCF    50
      &END OUTER_SCF

      &PRINT
        &RESTART LOW
        &END
      &END PRINT
    &END SCF

    &XC
     &XC_FUNCTIONAL
      &XWPBE
        SCALE_X   -0.44
        SCALE_X0   1.0
        OMEGA      0.11
      &END
      &PBE
        SCALE_X   0.0
        SCALE_C   1.0
      &END PBE
     &END XC_FUNCTIONAL
     &HF
      &SCREENING
        EPS_SCHWARZ          1.0E-10
        SCREEN_ON_INITIAL_P  TRUE
      &END
      &INTERACTION_POTENTIAL
        POTENTIAL_TYPE SHORTRANGE
        OMEGA 0.11
      &END
      &MEMORY
        MAX_MEMORY 512
      &END
      FRACTION 0.44
     &END
    &END XC

    &PRINT
      &MO_CUBES
        NHOMO 5
        NLUMO 200
        WRITE_CUBE   F
      &END MO_CUBES
      &PDOS
        APPEND      .TRUE.
        COMPONENTS  .TRUE.
      &END PDOS
  !   &V_HARTREE_CUBE
  !   &END V_HARTREE_CUBE
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      ABC [angstrom]  11.465230773689129   11.234167219604030
12.766751668894830
      ALPHA_BETA_GAMMA [deg] 90 90 90
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME   ./160-amorphous-Al2O3.xyz
      COORD_FILE_FORMAT xyz
    &END TOPOLOGY
    &KIND O
      BASIS_SET         cc-TZ
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL    GTH-PBE-q6
    &END KIND
    &KIND Al
      BASIS_SET         DZVP-MOLOPT-SR-GTH-q3
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL    GTH-PBE-q3
    &END KIND
  &END SUBSYS
&END FORCE_EVAL


Best regards.
zhendong

-- 
Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
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