POWELL| Error in trust region

[Zhendong Guo]

Dear everyone
     Today, I am doing HSE06 calculation for rutile TiO2. In the output
file, I found a strange error "POWELL| Error in trust region" before the
SCF calculation starting. But this error reminder doesnot stop the running
job. Could you kindly tell me Why there is such an error reminder in the
output file?



The following is my input file:

&GLOBAL
  PROJECT      TiO2
  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
    BASIS_SET_FILE_NAME     ./BASIS_MOLOPT
    BASIS_SET_FILE_NAME     ./BASIS_ADMM
    BASIS_SET_FILE_NAME     ./BASIS_ADMM_MOLOPT
    POTENTIAL_FILE_NAME     ./GTH_POTENTIALS
    WFN_RESTART_FILE_NAME   ./TiO2-RESTART.wfn
  ! CHARGE -1
  ! LSD
    &MGRID
      CUTOFF        500
      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
    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   -0.23
        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 0.23
     &END
    &END XC

    &PRINT
      &MO_CUBES
        NHOMO 5
        NLUMO 5
      ! 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]  6.4944    11.8296    12.9887
      ALPHA_BETA_GAMMA [deg] 90 90 90
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME   ./TiO2.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 Ti
      BASIS_SET         DZVP-MOLOPT-SR-GTH-q12
      AUX_FIT_BASIS_SET FIT11
      POTENTIAL    GTH-PBE-q12
    &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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