[CP2K-user] Restart of normal mode calculations

[Marcella Iannuzzi]

Dear Thomas

Standard vibrational analysis cannot be restarted. 
The restart files you are referring to are probably the wavefunction 
restart files and  contain no information about the force constant matrix.
You can instead use the mode selective method which provides the restart 
option.

Kind regards
Marcella

On Thursday, September 17, 2020 at 10:33:16 AM UTC+2 t... at gmail.com 
wrote:

> 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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