[CP2K-user] Calculating normal modes for a saddle point structure from NEB

[Mohammad Momeni Taheri]

Hi, I have problems in computing normal modes for a structure that I got 
from NEB calculations. My smallest system has 476 atoms and therefore I 
cannot perform a full numerical frequency calculations. However, when I use 
the inout below it seems that CP2K still tries to diagonalize the entire 
hessian matrix (the job fails after 48hrs; output file is attached). Is my 
input correct if not could you please provide a sample input file for these 
calculations?

Thanks in advance,
Mohammad


Below is my input file:

&GLOBAL
  PROJECT test
  RUN_TYPE NORMAL_MODES
  PRINT_LEVEL MEDIUM
&END GLOBAL

&VIBRATIONAL_ANALYSIS
NPROC_REP 28
FULLY_PERIODIC TRUE
&MODE_SELECTIVE
ATOMS 450 451 452 446 468 434 445 413 398 99 447 448 449 457 453 454 455 
456 458 459 460 461 462 463 464 465 466 467
LOWEST_FREQUENCY -500
RANGE -500 100
&INVOLVED_ATOMS 
INVOLVED_ATOMS 450 451 452 446 468 434 445 413 398 99 447 448 449 457 453 
454 455 456 458 459 460 461 462 463 464 465 466 467
RANGE -500 100
&END INVOLVED_ATOMS
&END MODE_SELECTIVE
&END VIBRATIONAL_ANALYSIS

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND Zr
      ELEMENT   Zr
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q12
    &END
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END 
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END 
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END 
    &KIND F
      ELEMENT F
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND P
      ELEMENT P
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &CELL
 A [angstrom]                23.34964320    0.00000000    0.00000000
 B [angstrom]               -11.67970624   20.19999013    0.00000000
 C [angstrom]                -0.24143113    0.14997040   51.67634031
   PERIODIC XYZ
    &END CELL

&TOPOLOGY                    ! Section used to center the atomic 
coordinates in the given box. Useful for big molecules
&CENTER_COORDINATES
&END
COORD_FILE_FORMAT xyz
COORD_FILE_NAME  ./test.xyz
&END

  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME  /opt/packages/CP2K/cp2k-5.1/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME  /opt/packages/CP2K/cp2k-5.1/data/POTENTIAL

    &POISSON
     PERIODIC XYZ
    &END POISSON
    
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
  &XC
  &XC_FUNCTIONAL PBE
  &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3(BJ)
            CALCULATE_C9_TERM .TRUE.
            REFERENCE_C9_TERM .TRUE.
            LONG_RANGE_CORRECTION .TRUE.
            PARAMETER_FILE_NAME ./dftd3.dat
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 15
    &END PAIR_POTENTIAL 
      &END vdW_POTENTIAL
    &END XC
  &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 500
     &OT
     MINIMIZER CG
     PRECONDITIONER FULL_ALL
     ENERGY_GAP 0.001
     &END OT
    &END SCF
  &END DFT
  &END

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