<div dir="ltr"><div>Sorry, please don't try to post everything!!!! </div><div> </div><div>But what happens during a couple of SCF cycles, during localization, of a single MD step.</div><div> </div><div>Matt</div> On Monday, October 7, 2013 1:56:34 PM UTC+1, hua...@mail.huji.ac.il wrote:<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 now using CP2K to run MD simulations on the benzen-Zundel cation with BLYP and PBE functional, respectively. I use the same number of CPU, but for PBE functional, the speed is 3 times slower than BLYP. In addition, the calculation with PBE functional takes nearly whole the memory, shown below. For BLYP functional-- Mem: 64380M total, 16753M used, 47626M free For PBE functional-- Mem: 64380M total, 63976M used, 403M free Is that common for PBE functional? Actually, I just copied the BLYP input file, and then changed the functional into PBE and added long range correction, C9 term. The rest of options, parameters, coordinates and basis sets are the same with BLYP input file. I pasted my input file below. Can anyone give me some suggestion? I appreciate it very much. Best wishes, Huan ======== INPUT FILE =========== &GLOBAL PREFERRED_FFT_LIBRARY FFTW #FFTSG # FFTESSL # FFT_POOL_SCRATCH_LIMIT 10 # PROGRAM Quickstep PROJECT nve_50K # # RUN_TYPE MD # # MD ## GEO_OPT ## ENERGY ---------- PRINT_LEVEL LOW # SEED -6 &END GLOBAL &FORCE_EVAL &DFT CHARGE 1 # UKS # ROKS with self-interaction correction (SIC) UKS &SIC SIC_METHOD MAURI_SPZ SIC_SCALING_A 0.2 SIC_SCALING_B 0.0 &END # non-periodic Poisson (cluster boundary condition) &POISSON POISSON_SOLVER MT &MT ALPHA 7.0 REL_CUTOFF 2.0 &END MT PERIODIC NONE &END POISSON BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID &PRINT &MOMENTS ON COMMON_ITERATION_LEVELS 20000 FILENAME ./MOMENTS ADD_LAST NUMERIC PERIODIC FALSE REFERENCE COAC &EACH 1 &END &END MOMENTS &LOCALIZATION ON &TOTAL_DIPOLE COMMON_ITERATION_LEVELS 20000 FILENAME ./TOTAL_DIPOLE.dat ADD_LAST NUMERIC PERIODIC FALSE REFERENCE COAC &EACH 1 &END &END TOTAL_DIPOLE # &MOLECULAR_DIPOLES # COMMON_ITERATION_LEVELS 20000 # FILENAME ./MOLECULAR_DIPOLES.dat # ADD_LAST NUMERIC # PERIODIC FALSE # REFERENCE COAC # &EACH 1 # &END # &END MOLECULAR_DIPOLES &END LOCALIZATION # &MO_CUBES # NLUMO=1 # NHOMO=1 # &END MO_CUBES # &MO # EIGENVALUES T # OCCUPATION_NUMBERS T # COMMON_ITERATION_LEVELS 0 # EACH 1 # &END MO # &E_DENSITY_CUBE # &END E_DENSITY_CUBE &MULLIKEN &END MULLIKEN &LOWDIN &END LOWDIN &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &LOCALIZE T EPS_LOCALIZATION 1.0E-4 EPS_OCCUPATION 1.E-6 OPERATOR BERRY METHOD JACOBI MAX_ITER 2000 MAX_CRAZY_ANGLE 0.05 &END LOCALIZE &SCF MAX_SCF 150 SCF_GUESS ATOMIC # ATOMIC # RESTART ---cont use RESTART &MIXING &END MIXING &OT MINIMIZER DIIS #ROTATION TRUE #needed for ROKS+SIC!! &END OT &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-5 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE #specified the functional &END XC_FUNCTIONAL &vdw_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. PARAMETER_FILE_NAME dftd3.dat R_CUTOFF 15.0 &END PAIR_POTENTIAL &END vdW_POTENTIAL &XC_GRID XC_DERIV SPLINE2_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &END XC &END DFT &SUBSYS &CELL PERIODIC NONE ABC 20.000 20.000 20.000 &END CELL &COORD C C C C C C H H H H H H H H O H O H H Ar &END COORD &KIND H BASIS_SET aug-TZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C BASIS_SET aug-TZVP-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET aug-TZVP-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND Ar BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q8 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE NVE STEPS 50000 #10ps total TIMESTEP 0.2 # 0.2fs TEMPERATURE 50.0 #TEMP_TOL 40.0 # &THERMOSTAT # REGION MOLECULE # &NOSE # LENGTH 3 # YOSHIDA 3 # TIMECON 50.0 # MTS 2 # &END NOSE # &END THERMOSTAT &END MD &PRINT &RESTART LOG_PRINT_KEY T &EACH MD 100 &END EACH ADD_LAST NUMERIC &END RESTART &TRAJECTORY LOG_PRINT_KEY T FORMAT XYZ UNIT angstrom &EACH MD 1 &END EACH ADD_LAST NUMERIC &END TRAJECTORY &VELOCITIES LOG_PRINT_KEY T FORMAT XYZ UNIT angstrom &EACH MD 1 &END EACH ADD_LAST NUMERIC &END VELOCITIES &END PRINT &END MOTION ================================ </div></blockquote></div>