<div>Dear board members,</div><div> </div><div>I am running a VIBRATIONAL_ANALYSIS job on a Linux cluster and would like to restart an unfinished calculation. CP2K runs SCF calculations for all displaced geometries in parallel and creates also corresponding restart files. How do I need to modify the input file that CP2K reads those restart files and simply continues unfinished SCF tasks? I attach my input file.</div><div>Thanks for your help!</div><div> </div><div>- Thomas Niehaus </div><div> </div><div> &GLOBAL ! the project name is made part of most output files... useful to keep order PROJECT CRY ! various runtypes (energy, geo_opt, etc.) available. RUN_TYPE VIBRATIONAL_ANALYSIS ! limit the runs to 30min WALLTIME 180000 ! reduce the amount of IO IOLEVEL MEDIUM &END GLOBAL &FORCE_EVAL ! the electronic structure part of CP2K is named Quickstep METHOD Quickstep &DFT ! basis sets and pseudopotential files can be found in cp2k/data BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS ! GGA restart to provide a good initial density matrix !!WFN_RESTART_FILE_NAME CRY-RESTART-GGA.wfn ! Charge and multiplicity CHARGE 0 MULTIPLICITY 1 &MGRID NGRIDS 5 CUTOFF 1400 REL_CUTOFF 80 &END MGRID &QS ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme). METHOD GPW ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron, ! sets reasonable values for all other thresholds. EPS_DEFAULT 5.0E-10 ! used for MD, the method used to generate the initial guess. EXTRAPOLATION ASPC &END &POISSON PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and a wavelet solver &END ! use the OT METHOD for robust and efficient SCF, suitable for all non-metallic systems. &SCF SCF_GUESS RESTART ! can be used to RESTART an interrupted calculation MAX_SCF 200 EPS_SCF 5.0E-10 ! accuracy of the SCF procedure typically 1.0E-6 - 1.0E-7 &OT ! an accurate preconditioner suitable also for larger systems PRECONDITIONER FULL_SINGLE_INVERSE ! the most robust choice (DIIS might sometimes be faster, but not as stable). MINIMIZER DIIS &END OT ! do not store the wfn during MD &PRINT &RESTART ON &END &END &END SCF ! specify the exchange and correlation treatment &XC ! use a PBE functional &XC_FUNCTIONAL &PBE ! 100% GGA exchange SCALE_X 1.0 ! 100% GGA correlation SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &END XC &PRINT &MOMENTS PERIODIC &END &END &END DFT ! description of the system &SUBSYS &CELL ABC 12.889 6.852 6.784 ALPHA_BETA_GAMMA 90.0 104.92 90.0 &END CELL ! atom coordinates can be in the &COORD section, ! or provided as an external file. &TOPOLOGY COORD_FILE_NAME opt.xyz COORD_FILE_FORMAT XYZ &END ! MOLOPT basis sets are fairly costly, ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements ! their contracted nature makes them suitable ! for condensed and gas phase systems alike. &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL &VIBRATIONAL_ANALYSIS INTENSITIES DX 0.001 FULLY_PERIODIC &PRINT &PROGRAM_RUN_INFO ON &END &END &END </div>