[CP2K-user] [CP2K:19507] Restart vibrational analysis cp2k

[lorenzo briccolani]

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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