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

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