[CP2K-user] [CP2K:19519] Restart vibrational analysis cp2k

[lorenzo briccolani]

Ok! Thank you very much for your assistance.

Lorenzo

On Thu, 16 Nov 2023 at 10:09, Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Dear Lorenzo,
>
> Only when using the MODE_SELECTIVE  approach it is possible to restart
> vibrational analysis.
>
> Regards
> Marcella
>
> On Wednesday, November 15, 2023 at 4:54:02 PM UTC+1 Krack Matthias wrote:
>
>> Dear Lorenzo
>>
>>
>>
>> It is not possible to restart a vibrational analysis run with the current
>> version of CP2K. You can only increase the level of parallelism by
>> calculating more replica concurrently by providing a larger multiple of
>> NPROC_REP as the total number of CPU cores for the batch run.
>>
>>
>>
>> HTH
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
>> lorenzo briccolani <lore.br... at gmail.com>
>> *Date: *Wednesday, 15 November 2023 at 15:41
>> *To: *cp2k <cp... at googlegroups.com>
>> *Subject: *[CP2K:19507] Restart vibrational analysis cp2k
>>
>> Dear all,
>>
>>
>>
>> I'd like to compute the vibrational modes of an organic molecule that has
>> been adsorbed on a metal surface. The count works appropriately with the
>> isolated molecule, but when I include the surface, I am unable to complete
>> the vibrational study due to the time limit of 24 hours. Is it possible to
>> restart the calculation, especially the frequencies? I've attached my
>> input. Thank you for your assistance.
>>
>>
>>
>> Best
>>
>>
>>
>> Lorenzo Briccolani
>>
>>
>>
>>
>>
>> ##################################
>>
>> &GLOBAL
>>  PROJECT freq_single
>>  RUN_TYPE vibrational_analysis
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>  METHOD Quickstep
>>  &DFT
>>    CHARGE 0
>>    LSD
>>    MULTIPLICITY 2
>>    BASIS_SET_FILE_NAME BASIS_MOLOPT
>>    POTENTIAL_FILE_NAME POTENTIAL
>>
>>    &PRINT
>>     &MOMENTS
>>     &END
>>    &END
>>
>>    &QS
>>    EPS_DEFAULT 1.0E-10
>>    EXTRAPOLATION ASPC
>>    EXTRAPOLATION_ORDER 3
>>    &END QS
>>
>>   &XC
>>      &XC_FUNCTIONAL PBE
>>      &END XC_FUNCTIONAL
>>    &vdW_POTENTIAL
>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>         &PAIR_POTENTIAL
>>            TYPE DFTD3
>>            PARAMETER_FILE_NAME dftd3.dat
>>            REFERENCE_FUNCTIONAL PBE
>>            &PRINT_DFTD MEDIUM
>>            &END
>>         &END PAIR_POTENTIAL
>>     &END vdW_POTENTIAL
>>
>>    &END XC
>>
>>   &POISSON
>>     PERIODIC XYZ
>>     POISSON_SOLVER PERIODIC
>>       &EWALD
>>        EWALD_TYPE SPME
>>        ALPHA 1
>>        GMAX  25
>>        O_SPLINE 6
>>      &END EWALD
>>    &END POISSON
>>    &MGRID
>>      NGRIDS 5
>>      CUTOFF 600
>>      REL_CUTOFF 150
>>     &END MGRID
>>
>>     &SCF
>>        MAX_SCF 800
>>        EPS_SCF 1.0E-7
>>        SCF_GUESS atomic
>>
>>      &OT
>>        PRECONDITIONER FULL_ALL
>>        MINIMIZER CG
>>        ENERGY_GAP 0.01
>>      &END OT
>>
>>
>>      &OUTER_SCF
>>        MAX_SCF 50
>>        EPS_SCF 1.0E-07
>>      &END OUTER_SCF
>>
>>     &END SCF
>> &END DFT
>>
>> SUBSYS
>> ******
>>
>> END_SUBSYS
>>
>> &VIBRATIONAL_ANALYSIS
>> # FULLY_PERIODIC
>> INTENSITIES
>> NPROC_REP 16
>> &END
>>
>>
>>
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