OT may be running into trouble with Cu. For metals, it is not recommended. However, this is a compound...<div>I ran into a similar issue with an Au cluster and addressed it by using Davidson diagonalization.<br><br></div><div><br></div><div>KR</div><div>Sam</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 23, 2020 at 2:14:07 AM UTC+2 nisa.ulum...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><blockquote style="margin:0 0 0 40px;border:none;padding:0px">Hi,</blockquote><div>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. </div><div>The error I am getting is :</div><div><br></div><div><div>Number of orbital functions:                                               4536</div><div> Number of independent orbital functions:                                   4536</div><div><br></div><div> Extrapolation method: initial_guess</div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/    Cholesky decompose failed: the matrix is not positive definite or *</div><div> *    |                              ill-conditioned.                          *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                                  fm/cp_fm_cholesky.F:94 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            8 cp_fm_cholesky_decompose</div><div>            7 make_basis_sm</div><div>            6 calculate_first_density_matrix</div><div>            5 scf_env_initial_rho_setup</div><div>            4 init_scf_run</div><div>            3 qs_energies</div><div>            2 qs_forces</div><div>            1 CP2K</div></div><div><br></div><div><br></div><div>And my input file is:</div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>    UKS T<br>    !PLUS_U_METHOD MULLIKEN  #_CHARGES<br>    MULTIPLICITY  1<br>    !CHARGE 1<br>    SURFACE_DIPOLE_CORRECTION<br>    SURF_DIP_DIR Z<br>    POTENTIAL_FILE_NAME /opt/apps/cp2k/6.1/gcc/7.3.0/openmpi/3.0.0/cp2k-6.1.0/data/POTENTIAL<br>    BASIS_SET_FILE_NAME /opt/apps/cp2k/6.1/gcc/7.3.0/openmpi/3.0.0/cp2k-6.1.0/data/BASIS_MOLOPT<br>    WFN_RESTART_FILE_NAME nu-RESTART.wfn<br>    &MGRID<br>      CUTOFF 400<br>      NGRIDS 4<br>      &INTERPOLATOR<br>        !KIND SPLINE_3<br>      &END INTERPOLATOR<br>    &END MGRID<br>    &QS<br>      EPS_DEFAULT 1.0E-10<br>      EXTRAPOLATION PS<br>      !EXTRAPOLATION_ORDER 2<br>      EXTRAPOLATION_ORDER 2<br>      EPS_PGF_ORB 1E-10<br>    &END QS<br>    &SCF<br>      !CHOLESKY OFF<br>      SCF_GUESS RANDOM<br>     ! SCF_GUESS RESTART<br>      EPS_SCF 1.0e-6<br>      MAX_SCF 400<br>      &OUTER_SCF<br>         OPTIMIZER SD<br>         EPS_SCF 1.0E-6<br>         MAX_SCF 10<br>         STEP_SIZE 0.1<br>      &END<br>      &OT T<br>         !CHOLESKY OFF<br>         MINIMIZER CG<br>         PRECONDITIONER FULL_SINGLE<br>         LINESEARCH 3PNT<br>      &END<br>      &PRINT<br>        !&RESTART<br>        !   FILENAME =RESTART<br>        !&END<br>      &END PRINT<br>    &END SCF<br>    &XC<br>     &XC_GRID<br>      XC_SMOOTH_RHO NN50<br>     &END XC_GRID<br>     &XC_FUNCTIONAL PBE<br>      &PBE<br>           PARAMETRIZATION PBESOL #optimized for solids and surfaces<br>      &END PBE<br>     &END XC_FUNCTIONAL<br>      !&vdW_POTENTIAL<br>        !DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>        !&PAIR_POTENTIAL<br>           ! TYPE DFTD3<br>           ! REFERENCE_FUNCTIONAL PBE<br>           ! PARAMETER_FILE_NAME /global/homes/g/gbcoll/dftd3.dat<br>           ! R_CUTOFF [angstrom] 15.0<br>           ! VERBOSE_OUTPUT T<br>        !&END PAIR_POTENTIAL<br>      !&END vdW_POTENTIAL<br>    &END XC<br>    &POISSON<br>      &EWALD<br>        EWALD_ACCURACY 1.00e-06<br>      &END EWALD<br>      POISSON_SOLVER ANALYTIC<br>      PERIODIC XY<br>    &END POISSON<br>    &PRINT<br>    &END PRINT<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>      A  18.3111991882         0.0000000000         0.0000000000<br>      B  -9.1555995941        15.<a href="tel:(857)%20963-6708" value="+18579636708" target="_blank" rel="nofollow">8579636708</a>         0.0000000000<br>      C  0.0000000000         0.0000000000        28.7215003967<br>      PERIODIC XY<br>    &END CELL<br>    &COORD<br>      @include '<a href="http://supercell.vasp.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://supercell.vasp.xyz&source=gmail&ust=1652271423311000&usg=AOvVaw0YS47o8zHUmcffA9-6OOdY">supercell.vasp.xyz</a>'<br>    &END COORD<br>    &KIND Cu<br>      BASIS_SET DZVP-MOLOPT-SR-GTH-q11<br>      POTENTIAL GTH-PBE-q11<br>      !&DFT_PLUS_U  T<br>       ! L               2<br>       ! U_MINUS_J  [eV] 8.0<br>      !&END DFT_PLUS_U<br>      !MASS 8.0<br>    &END KIND<br>    &KIND O<br>      BASIS_SET DZVP-MOLOPT-SR-GTH<br>      POTENTIAL GTH-PBE<br>      !MASS 8.0<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br>  PROJECT nu<br>  RUN_TYPE ENERGY_FORCE<br>  PRINT_LEVEL LOW<br>  WALLTIME 01:00:00<br>&END GLOBAL</blockquote></div><div><br></div><div><br></div></div></blockquote></div>

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