I have a bit of a long question, I am running a system which is a little bit large (19.175bx56x12.953, 624 atoms) and I faced an issue. When I ran it with my regular inputs I was getting this error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Index to radix array not found. * * | * * O/| * * /| | * * / \ pw/fft_tools.F:270 * ******************************************************************************* I first assumed its an NGRID problem and used a higher value but that wasn't the fix, I looked up the error and on the forum I saw that we should use the EXTENDED_FFT_LENGTHS flag to fix this. I was able to run this with that flag. Then I did some testing on my previous runs to see how different the results could be with and without the flag. I took a system with box dimensions (19.175x24.899x19.954, 312 atoms) ran it once with EXTENDED_FFT_LENGTHS and once without and I see a difference of 0.15 Hartree in the energy (without is lower); is there a way to fine tune the grid size without using EXTENDED_FFT_LENGTHS, since I am getting a lower value without EXTENDED_FFT_LENGTHS on ran on the same system my assumption if that its lowering accuracy. Input file: ! CP2K Library file locations @SET data_dir (not putting in message) ! Additional input block file locations @SET cell_file incfg.box @SET crds_file incfg.xyz @SET intg_file cp2k.md_int-block.inp @SET mdio_file cp2k.md_io-block.inp @SET qmps_file cp2k.qm_psuedo-block.inp @SET qmbs_file cp2k.qm_basis-block.inp ! Specify the simualtion temperature @SET temper 1000 !Note: ! ! cell_file: Text file with cell vectors (cp2k format) ! crds_file: XYZ file with system coordinates (xyz format) ! intg_file: MD integrator specification, and energy I/O print frequency ! mdio_file: I/O file names/frequencies for MD (except energy!) ! qmps_file: QM Psuedo potential/dispersion/etc settings ! qmbs_file: QM basis sets for each atom type &GLOBAL PROJECT ALD RUN_TYPE MD PRINT_LEVEL HIGH SEED 1111 PREFERRED_DIAG_LIBRARY ELPA EXTENDED_FFT_LENGTHS T &END GLOBAL &MOTION &MD @INCLUDE ${intg_file} STEPS 0 TIMESTEP 0.5 TEMPERATURE ${temper} &END MD &CONSTRAINT &LAGRANGE_MULTIPLIERS OFF &END LAGRANGE_MULTIPLIERS &END CONSTRAINT &PRINT @INCLUDE ${mdio_file} &END &END MOTION &FORCE_EVAL METHOD QS @INCLUDE ${qmps_file} &SUBSYS @INCLUDE ${qmbs_file} &CELL @INCLUDE ${cell_file} CELL_FILE_FORMAT cp2k PERIODIC XYZ &END &TOPOLOGY COORD_FILE_NAME ${crds_file} COORD_FILE_FORMAT xyz &END TOPOLOGY &END SUBSYS STRESS_TENSOR ANALYTICAL &END FORCE_EVAL &EXT_RESTART #RESTART_FILE_NAME cp2k.restart #RESTART_DEFAULT F #RESTART_POS T #RESTART_VEL T &END EXT_RESTART psuedo potential block: &DFT BASIS_SET_FILE_NAME ${data_dir}/GTH_BASIS_SETS POTENTIAL_FILE_NAME ${data_dir}/GTH_POTENTIALS ! Tell CP2K to stop printing so many damn files &PRINT &E_DENSITY_CUBE OFF &END E_DENSITY_CUBE &EFIELD_CUBE OFF &END EFIELD_CUBE &V_HARTREE_CUBE OFF &END V_HARTREE_CUBE &TOT_DENSITY_CUBE OFF &END TOT_DENSITY_CUBE &ELF_CUBE OFF &END ELF_CUBE &MO_CUBES OFF &END MO_CUBES &NEIGHBOR_LISTS OFF &END NEIGHBOR_LISTS &END PRINT &MGRID CUTOFF 1200 COMMENSURATE NGRIDS 4 &END &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 6 &END QS &SCF # Smearing is not compatible with OT # If smearing is requested need diagonalization # OT allows for faster SCF than diagonalization, so only use smearing if required! # Doesn't work well for high T systems ... couldn't converge molten carbon at 6000 K even with 500 MOs within 200 SCF... #&SMEAR # ELECTRONIC_TEMPERATURE ${temper} # METHOD FERMI_DIRAC #&END SMEAR #ADDED_MOS 100 # Required for smearing ... set to at least 20% of occupied orbitals, may need more (check for error messages from single point test jobs) EPS_SCF 1.0E-7 SCF_GUESS RESTART MAX_SCF 200 &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 20 &END OUTER_SCF # OT is not compatible with Smearing &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE N_DIIS 7 &END OT # Use diagonalization if smearing requested # #&DIAGONALIZATION # ALGORITHM DAVIDSON #&END DIAGONALIZATION &PRINT &RESTART ON &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID #XC_DERIV NN10_SMOOTH XC_DERIV SPLINE2_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL &PRINT_DFTD OFF &END PRINT_DFTD TYPE DFTD3 LONG_RANGE_CORRECTION .TRUE. PARAMETER_FILE_NAME ${data_dir}/dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 10.0 EPS_CN 1.0E-6 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/b0c588ff-0f5a-49f4-aa6b-b7fcba751f68n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b0c588ff-0f5a-49f4-aa6b-b7fcba751f68n%40googlegroups.com</a>.