[CP2K-user] Restart of normal mode calculations

[Thomas Niehaus]

Dear board members,

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.
Thanks for your help!

- Thomas Niehaus

&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

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