[CP2K-user] [CP2K:18322] Re: PBE0/ADMM single point error - Cholesky decompose failed

[Quentin Pessemesse]

Update: I solved this specific issue by setting EPS_PGF_ORB 1.0E-20 instead 
of 1.0E-32

Le vendredi 13 janvier 2023 à 15:47:49 UTC+1, Quentin Pessemesse a écrit :

> Hello again, 
> I encounter an issue when running a hybrid single point of a Ni 
> nanoparticle with a carbene ligand. I start from a PBE wavefunction with 
> the same parameters, and get the error "Cholesky decompose failed" before 
> the first SCF step.
> I tried :
> - Switching to a Davidson diagonalization algorithm 
> - Turning off CHOLSEKY in the &SCF section
> - Reducing the size of the admm aux_fit basis set (from dzp to dz)
> None of which solved the issue. Does anyone have advice on how to proceed?
> Best,
> Q.
> NB: Here is the force_eval section of my input.
>
> &FORCE_EVAL
>  METHOD QS
>   
>   &DFT
>    LSD
>    BASIS_SET_FILE_NAME   ${BASIS_FILE}
>    BASIS_SET_FILE_NAME ./BASIS_ADMM_PBE0
>    POTENTIAL_FILE_NAME ${POTENTIAL_FILE}
>    RESTART_FILE_NAME  ./${PROJECT}_PBE-RESTART.wfn
>    CHARGE ${CHARGE}
>    MULTIPLICITY ${MULTIPLICITY}
>
>     &MGRID
>      NGRIDS ${PW_NG}
>      CUTOFF ${PW_CUTOFF}
>      REL_CUTOFF ${PW_REL_CUTOFF}
>     &END MGRID
>
>     &QS
>      EPS_DEFAULT ${EPS_DEF}
>      EPS_PGF_ORB 1.0E-32
>      EXTRAPOLATION ${EXTRAPOLATION}
>      EXTRAPOLATION_ORDER ${EXTRAPOLATION_ORDER}
>     &END QS
>
>     &SCF
>      SCF_GUESS ${GUESS}
>      EPS_SCF   ${EPSSCF}
>      MAX_SCF ${MAX_SCF_IN}
>      ADDED_MOS ${ADDED_MOS}
>      CHOLESKY INVERSE
>
>      @if ${SMEAR_MIX_YN} == 1
>
>       &SMEAR
>        METHOD FERMI_DIRAC
>        ELECTRONIC_TEMPERATURE [K] 1200
>       &END SMEAR
>       &DIAGONALIZATION
>        ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING
>        METHOD BROYDEN_MIXING
>        ALPHA   0.04
>        BETA    1.5
>        NBROYDEN  8
>       &END
>
>      @endif
>
>       &PRINT
>         &RESTART
>           &EACH
>            QS_SCF 50
>           &END
>          ADD_LAST NUMERIC
>         &END
>       &END
>
>     &END SCF
>
>     &AUXILIARY_DENSITY_MATRIX_METHOD
>      METHOD BLOCKED_PROJECTION
>      ADMM_PURIFICATION_METHOD NONE
>     &END AUXILIARY_DENSITY_MATRIX_METHOD
>
>     &XC
>
>       &XC_FUNCTIONAL PBE0
>         &PBE
>          SCALE_X 0.75 #75 % GGA Exchange
>          SCALE_C 1.0 #100 % GGA Correlation
>          PARAMETRIZATION REVPBE
>         &END PBE
>       &END XC_FUNCTIONAL
>
>       &HF
>        FRACTION 0.25 #25 % HF Exchange
>        &SCREENING
>         EPS_SCHWARZ 1.0E-6 #Ignore contributions smaller than 1.0E-6
>         SCREEN_ON_INITIAL_P TRUE
>        &END SCREENING
>
>        &MEMORY
>         MAX_MEMORY 3500
>         EPS_STORAGE_SCALING 0.1
>        &END MEMORY
>
>        &INTERACTION_POTENTIAL
>         POTENTIAL_TYPE TRUNCATED
>         CUTOFF_RADIUS 9.0
>         T_C_G_DATA ./t_c_g.dat
>        &END INTERACTION_POTENTIAL
>
>      &END HF
>
>       &XC_GRID
>         XC_SMOOTH_RHO NN50
>         XC_DERIV NN50_SMOOTH
>       &END
>     
>       @if ${D3_YN} == 1
>
>       &vdW_POTENTIAL
>        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>          TYPE DFTD3
>          CALCULATE_C9_TERM .FALSE.
>          REFERENCE_C9_TERM .TRUE.
>          PARAMETER_FILE_NAME ./dftd3.dat
>          REFERENCE_FUNCTIONAL PBE0
>          R_CUTOFF [angstrom] 24.
>          EPS_CN 1.0E-6
>         &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>
>       @endif
>       
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>      ABC ${CELL_SIZE_XYZ}
>      MULTIPLE_UNIT_CELL 1 1 1
>     &END CELL
>     
>     &TOPOLOGY
>      COORD_FILE_NAME ${PROJECT}.xyz
>      COORDINATE XYZ
>      CONNECTIVITY OFF     
>     &END TOPOLOGY
>     
>     &KIND Ni
>      BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q18
>      BASIS_SET AUX_FIT admm-dz-q18
>      POTENTIAL GTH-PBE0-q18
>     &END KIND
>
>     &KIND C
>      BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q4
>      BASIS_SET AUX_FIT admm-dz-q4
>      POTENTIAL GTH-PBE0-q4
>     &END KIND
>
>     &KIND N
>      BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q5
>      BASIS_SET AUX_FIT admm-dz-q5
>      POTENTIAL GTH-PBE0-q5
>     &END KIND
>
>     &KIND H
>      BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q1
>      BASIS_SET AUX_FIT admm-dz-q1
>      POTENTIAL GTH-PBE0-q1
>     &END KIND
>
>   &END SUBSYS  
>
> &END FORCE_EVAL
>

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