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> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/dbdc7e02-8061-47dd-8e4e-269f0f4806ddn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/dbdc7e02-8061-47dd-8e4e-269f0f4806ddn%40googlegroups.com</a>.<br />