<div dir="ltr">Hi, You are seeing the error because the selected default XC functional for <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html#list_EXCH_CORRECTION_FUNC">the ADMM correction</a> is not compatible with the HFX potential type MIX_CL. The default ADMM correction currently supports only the following potential types: COULOUMB, TRUNCATED and SHORT. You can bypass the problem by setting <big class="uctt">EXCH_CORRECTION_FUNC </big>to e.g. BECKE88X. Couple of notes: <ul><li>Your system is periodic and you should switch to a truncated potential with a reasonable cutoff radius (i.e. MIX_CL_TRUNC). I have no idea whether this makes sense with wB97X.</li><li>ADMM has not been validated for wB97X and you need to carefully test the method before proceeding. </li><li>Without seeing what your actual system is, do you need standard diagonalization or could you use OT? </li></ul> - Nico keskiviikko 21. maaliskuuta 2018 7.27.21 UTC+2 huy pham kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear All, I am trying to run the single point energy calculation using wB97X(-rV) functional. However I got an error and I don't know how to deal with it: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ * * | * * O/| * * /| | * * / \ hfx_admm_utils.F:695 * ******************************************************************************* ===== Routine Calling Stack ===== 8 hfx_admm_init 7 qs_ks_build_kohn_sham_matrix 6 rebuild_ks_matrix 5 qs_ks_update_qs_env 4 scf_env_do_scf_inner_loop 3 scf_env_do_scf 2 qs_energies 1 CP2K Probably the error is for the initialization with Auxiliary Density Matrix Methods. I tried to change different ADMM_PURIFICATION_METHOD but it doesn't help. Could you please give me any suggestion on what I should change in the input file? Thanks, Huy Please see the input below (only for wB97X) &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 600 &END MGRID &QS EPS_DEFAULT 1.0E-13 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 2 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD CAUCHY &END &SCF SCF_GUESS RESTART EPS_SCF 3.0E-7 MAX_SCF 500 ADDED_MOS 500 CHOLESKY INVERSE &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD DIRECT_P_MIXING ALPHA 0.3 BETA 1.5 NBROYDEN 16 &END &END SCF &XC &XC_FUNCTIONAL &BECKE97 PARAMETRIZATION wB97X-V SCALE_X 1.0 SCALE_C 1.0 &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P TRUE &END &MEMORY MAX_MEMORY 10000 EPS_STORAGE_SCALING 0.1 &END &INTERACTION_POTENTIAL OMEGA 0.3 SCALE_LONGRANGE 0.833 SCALE_COULOMB 0.167 POTENTIAL_TYPE MIX_CL CUTOFF_RADIUS 6.0 T_C_G_DATA t_c_g.dat &END FRACTION 0.167 &END &END XC &END DFT &SUBSYS &CELL ABC 12.3250085893 12.3250085893 25.0 ALPHA_BETA_GAMMA 90.0 90.0 120.0 &END CELL &TOPOLOGY COORD_FILE_NAME <a href="http://file.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;">file.xyz</a> COORD_FILE_FORMAT XYZ &END &KIND O BASIS_SET DZVP-MOLOPT-GTH AUX_FIT_BASIS_SET FIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH AUX_FIT_BASIS_SET FIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-GTH AUX_FIT_BASIS_SET FIT3 POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT WG RUN_TYPE ENERGY PRINT_LEVEL medium &END GLOBAL </div></blockquote></div>