Dear Geng<div> </div><div>Try with a tighter EPS_SHWARZ, 1.0E-8, 1.0E-10 ..</div><div>Kind regards</div><div>Marcella </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 12, 2021 at 5:30:48 AM UTC+1 ge...@gmail.com wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear CP2K users, I am using CP2K/ADMM method to optimize a slab structure with positive change +1. The structure has been optimized with PBE functional, and hence the ADMM method starts with converged PBE functional. However, I constantly encountered follow warnings (Below), and the SCF for ADMM/HSE06 is unstable, and never converge. I did not set EPS_FILTER_MATRIX, and I tried to decrease EPS_PGF_ORB to 1E-20, but the warning still persists. I also tried to use OT method, but the SCF did not converge either. Are there any suggestions for improving the SCF convergence? Thank you very much in advance, Best, Geng *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not *** *** 100% occupied. This may result in incorrect Hartree-Fock results. Try *** *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For *** *** more information see FAQ: <a href="https://www.cp2k.org/faq:hfx_eps_warning" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/faq:hfx_eps_warning&source=gmail&ust=1610526766960000&usg=AFQjCNFKDQs6ag6i_Kt9tyl9MEpJtnkHHg">https://www.cp2k.org/faq:hfx_eps_warning</a> *** Here is the input file: &FORCE_EVAL &DFT CHARGE 1 UKS BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME cp2k-pbe-RESTART.wfn &MGRID CUTOFF 320 COMMENSURATE &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-11 EPS_PGF_ORB 1.0E-14 &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 300 ADDED_MOS 200 200 &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 1000 &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.1 BETA 3.0 NBROYDEN 15 &END MIXING &END SCF &XC &VDW_POTENTIAL ! ... dispersion interactions POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 ! computed with the DFTD3 method REFERENCE_FUNCTIONAL PBE ! that requires the following parameters (in external file, specified here) PARAMETER_FILE_NAME ./dftd3.dat R_CUTOFF 15 ! cutoff raddius for the dispersion interactions &END PAIR_POTENTIAL &END &XC_FUNCTIONAL &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END XWPBE &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P T EPS_SCHWARZ_FORCES 1.0E-4 SCREEN_P_FORCES T &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 2400 EPS_STORAGE_SCALING 0.1 &END MEMORY FRACTION 0.25 &END HF &END XC &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE &END AUXILIARY_DENSITY_MATRIX_METHOD &END DFT &SUBSYS &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 BASIS_SET AUX_FIT cpFIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH-q4 BASIS_SET AUX_FIT cpFIT3 POTENTIAL GTH-PBE-q4 &END KIND &KIND W BASIS_SET DZVP-MOLOPT-SR-GTH-q14 BASIS_SET AUX_FIT cFIT13 POTENTIAL GTH-PBE-q14 &END KIND &KIND P BASIS_SET DZVP-MOLOPT-SR-GTH-q5 BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q5 &END KIND &KIND Ag BASIS_SET DZVP-MOLOPT-SR-GTH-q11 BASIS_SET AUX_FIT cFIT12 POTENTIAL GTH-PBE-q11 &END KIND &KIND Ti BASIS_SET DZVP-MOLOPT-SR-GTH-q12 BASIS_SET AUX_FIT cFIT13 POTENTIAL GTH-PBE-q12 !&DFT_PLUS_U ! L 2 ! U_MINUS_J [eV] 7.0 !&END DFT_PLUS_U &END KIND &CELL PERIODIC XYZ ABC 17.0611 12.064 80.4943 ALPHA_BETA_GAMMA 90 90 90 &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME <a href="http://pbe_q1_optimized.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://pbe_q1_optimized.xyz&source=gmail&ust=1610526766961000&usg=AFQjCNGAYbeAHiqGvu1QFRyJFL-rVScESQ">pbe_q1_optimized.xyz</a> &END &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT cp2k-hse06-opt PRINT_LEVEL MEDIUM PREFERRED_DIAG_LIBRARY ELPA RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_ITER 2000 OPTIMIZER BFGS &END GEO_OPT &PRINT &TRAJECTORY FILENAME structure_opt_charge1_hse06 &EACH QS_SCF -1 GEO_OPT 1 &END &END &END &END MOTION </blockquote></div>