[CP2K-user] HFX EPS warning

[Marcella Iannuzzi]

Dear Geng

Try with a tighter EPS_SHWARZ, 1.0E-8, 1.0E-10 ..
Kind regards
Marcella

On Tuesday, January 12, 2021 at 5:30:48 AM UTC+1 ge... at gmail.com wrote:

> Dear CP2K users,
> I am using CP2K/ADMM method to optimize a slab structure with positive
> change +1.
> The structure has been optimized with PBE functional, and hence the
> ADMM method starts with converged PBE functional.
> However, I constantly encountered follow warnings (Below), and the SCF
> for ADMM/HSE06 is unstable, and never converge.
>
> I did not set EPS_FILTER_MATRIX, and I tried to decrease EPS_PGF_ORB
> to 1E-20, but the warning still persists.
>
> I also tried to use OT method, but the SCF did not converge either.
>
> Are there any suggestions for improving the SCF convergence?
> Thank you very much in advance,
> Best,
> Geng
>
>
>
> *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not 
> ***
> *** 100% occupied. This may result in incorrect Hartree-Fock results. Try 
> ***
> *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For 
> ***
> *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning ***
>
> Here is the input file:
>
> &FORCE_EVAL
> &DFT
> CHARGE 1
> UKS
> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
> BASIS_SET_FILE_NAME BASIS_ADMM
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> WFN_RESTART_FILE_NAME cp2k-pbe-RESTART.wfn
> &MGRID
> CUTOFF 320
> COMMENSURATE
> &END MGRID
> &QS
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 3
> EPS_DEFAULT 1.0E-11
> EPS_PGF_ORB 1.0E-14
> &END QS
> &SCF
> SCF_GUESS RESTART
> EPS_SCF 1.0E-7
> MAX_SCF 300
> ADDED_MOS 200 200
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 1000
> &END SMEAR
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.1
> BETA 3.0
> NBROYDEN 15
> &END MIXING
> &END SCF
> &XC
> &VDW_POTENTIAL ! ... dispersion interactions
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3 ! computed with the
> DFTD3 method
> REFERENCE_FUNCTIONAL PBE
> ! that requires the following parameters (in external
> file, specified here)
> PARAMETER_FILE_NAME ./dftd3.dat
> R_CUTOFF 15 ! cutoff raddius
> for the dispersion interactions
> &END PAIR_POTENTIAL
> &END
> &XC_FUNCTIONAL
> &PBE
> SCALE_X 0.0
> SCALE_C 1.0
> &END PBE
> &XWPBE
> SCALE_X -0.25
> SCALE_X0 1.0
> OMEGA 0.11
> &END XWPBE
> &END XC_FUNCTIONAL
> &HF
> &SCREENING
> EPS_SCHWARZ 1.0E-6
> SCREEN_ON_INITIAL_P T
> EPS_SCHWARZ_FORCES 1.0E-4
> SCREEN_P_FORCES T
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE SHORTRANGE
> OMEGA 0.11
> &END INTERACTION_POTENTIAL
> &MEMORY
> MAX_MEMORY 2400
> EPS_STORAGE_SCALING 0.1
> &END MEMORY
> FRACTION 0.25
> &END HF
> &END XC
> &AUXILIARY_DENSITY_MATRIX_METHOD
> METHOD BASIS_PROJECTION
> ADMM_PURIFICATION_METHOD NONE
> &END AUXILIARY_DENSITY_MATRIX_METHOD
> &END DFT
> &SUBSYS
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH-q1
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL GTH-PBE-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH-q6
> BASIS_SET AUX_FIT cpFIT3
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH-q4
> BASIS_SET AUX_FIT cpFIT3
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND W
> BASIS_SET DZVP-MOLOPT-SR-GTH-q14
> BASIS_SET AUX_FIT cFIT13
> POTENTIAL GTH-PBE-q14
> &END KIND
> &KIND P
> BASIS_SET DZVP-MOLOPT-SR-GTH-q5
> BASIS_SET AUX_FIT cFIT3
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND Ag
> BASIS_SET DZVP-MOLOPT-SR-GTH-q11
> BASIS_SET AUX_FIT cFIT12
> POTENTIAL GTH-PBE-q11
> &END KIND
> &KIND Ti
> BASIS_SET DZVP-MOLOPT-SR-GTH-q12
> BASIS_SET AUX_FIT cFIT13
> POTENTIAL GTH-PBE-q12
> !&DFT_PLUS_U
> ! L 2
> ! U_MINUS_J [eV] 7.0
> !&END DFT_PLUS_U
> &END KIND
> &CELL
> PERIODIC XYZ
> ABC 17.0611 12.064 80.4943
> ALPHA_BETA_GAMMA 90 90 90
> &END CELL
> &TOPOLOGY
> COORD_FILE_FORMAT XYZ
> COORD_FILE_NAME pbe_q1_optimized.xyz
> &END
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT cp2k-hse06-opt
> PRINT_LEVEL MEDIUM
> PREFERRED_DIAG_LIBRARY ELPA
> RUN_TYPE GEO_OPT
> &END GLOBAL
> &MOTION
> &GEO_OPT
> TYPE MINIMIZATION
> MAX_ITER 2000
> OPTIMIZER BFGS
> &END GEO_OPT
> &PRINT
> &TRAJECTORY
> FILENAME structure_opt_charge1_hse06
> &EACH
> QS_SCF -1
> GEO_OPT 1
> &END
> &END
> &END
> &END MOTION
>
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