[CP2K-user] Restart of normal mode calculations

Thomas Niehaus t.a.... at gmail.com
Sat Sep 19 11:13:02 UTC 2020


Dear Marcella,

I see, thanks for the information!

Best regards
Thomas

Marcella Iannuzzi schrieb am Freitag, 18. September 2020 um 12:33:39 UTC+2:

>
> 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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