[CP2K-user] Cholesky decomposition failed for oxide surface geometry optimization

[Nisa Ulumuddin]

Hi,

I am quite new to CP2K and I do not know why I am failing to complete an 
scf cycle for a Cu2O(111) surface. 
The error I am getting is :

Number of orbital functions:                                              
 4536
 Number of independent orbital functions:                                  
 4536

 Extrapolation method: initial_guess

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite 
or *
 *    |                              ill-conditioned.                      
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                  
fm/cp_fm_cholesky.F:94 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            8 cp_fm_cholesky_decompose
            7 make_basis_sm
            6 calculate_first_density_matrix
            5 scf_env_initial_rho_setup
            4 init_scf_run
            3 qs_energies
            2 qs_forces
            1 CP2K


And my input file is:

> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     UKS T
>     !PLUS_U_METHOD MULLIKEN  #_CHARGES
>     MULTIPLICITY  1
>     !CHARGE 1
>     SURFACE_DIPOLE_CORRECTION
>     SURF_DIP_DIR Z
>     POTENTIAL_FILE_NAME 
> /opt/apps/cp2k/6.1/gcc/7.3.0/openmpi/3.0.0/cp2k-6.1.0/data/POTENTIAL
>     BASIS_SET_FILE_NAME 
> /opt/apps/cp2k/6.1/gcc/7.3.0/openmpi/3.0.0/cp2k-6.1.0/data/BASIS_MOLOPT
>     WFN_RESTART_FILE_NAME nu-RESTART.wfn
>     &MGRID
>       CUTOFF 400
>       NGRIDS 4
>       &INTERPOLATOR
>         !KIND SPLINE_3
>       &END INTERPOLATOR
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-10
>       EXTRAPOLATION PS
>       !EXTRAPOLATION_ORDER 2
>       EXTRAPOLATION_ORDER 2
>       EPS_PGF_ORB 1E-10
>     &END QS
>     &SCF
>       !CHOLESKY OFF
>       SCF_GUESS RANDOM
>      ! SCF_GUESS RESTART
>       EPS_SCF 1.0e-6
>       MAX_SCF 400
>       &OUTER_SCF
>          OPTIMIZER SD
>          EPS_SCF 1.0E-6
>          MAX_SCF 10
>          STEP_SIZE 0.1
>       &END
>       &OT T
>          !CHOLESKY OFF
>          MINIMIZER CG
>          PRECONDITIONER FULL_SINGLE
>          LINESEARCH 3PNT
>       &END
>       &PRINT
>         !&RESTART
>         !   FILENAME =RESTART
>         !&END
>       &END PRINT
>     &END SCF
>     &XC
>      &XC_GRID
>       XC_SMOOTH_RHO NN50
>      &END XC_GRID
>      &XC_FUNCTIONAL PBE
>       &PBE
>            PARAMETRIZATION PBESOL #optimized for solids and surfaces
>       &END PBE
>      &END XC_FUNCTIONAL
>       !&vdW_POTENTIAL
>         !DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         !&PAIR_POTENTIAL
>            ! TYPE DFTD3
>            ! REFERENCE_FUNCTIONAL PBE
>            ! PARAMETER_FILE_NAME /global/homes/g/gbcoll/dftd3.dat
>            ! R_CUTOFF [angstrom] 15.0
>            ! VERBOSE_OUTPUT T
>         !&END PAIR_POTENTIAL
>       !&END vdW_POTENTIAL
>     &END XC
>     &POISSON
>       &EWALD
>         EWALD_ACCURACY 1.00e-06
>       &END EWALD
>       POISSON_SOLVER ANALYTIC
>       PERIODIC XY
>     &END POISSON
>     &PRINT
>     &END PRINT
>   &END DFT
>   &SUBSYS
>     &CELL
>       A  18.3111991882         0.0000000000         0.0000000000
>       B  -9.1555995941        15.8579636708         0.0000000000
>       C  0.0000000000         0.0000000000        28.7215003967
>       PERIODIC XY
>     &END CELL
>     &COORD
>       @include 'supercell.vasp.xyz'
>     &END COORD
>     &KIND Cu
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q11
>       POTENTIAL GTH-PBE-q11
>       !&DFT_PLUS_U  T
>        ! L               2
>        ! U_MINUS_J  [eV] 8.0
>       !&END DFT_PLUS_U
>       !MASS 8.0
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE
>       !MASS 8.0
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT nu
>   RUN_TYPE ENERGY_FORCE
>   PRINT_LEVEL LOW
>   WALLTIME 01:00:00
> &END GLOBAL



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