[CP2K-user] [CP2K:11972] THERMOCHEMISTRY

[hut... at chem.uzh.ch]

Hi

making a wild guess: something went wrong before the calculation
of Thermodynamic properties. That is why you get NaN's for
the Entropy. Maybe you have negative vib. frequencies?

Without the output or other information we can only guess.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Gerard pareras niell" 
Sent by: cp... at googlegroups.com
Date: 07/15/2019 12:05PM
Subject: [CP2K:11972] THERMOCHEMISTRY

Dear colleagues, 

I'm trying to obtain thermochemistry data, like enthalpy, entropy and Gibbs energies correction, same analysis as gaussian does on the Freq calculation.
I tried with VIBRATIONAL_ANALYSIS using THERMOCHEMISTRY, however I'm not able to obtain the entropic contribution and the final Gibbs energy.

Is some information missing on the input?

Please find attached below the input:
&GLOBAL
  PROJECT $SLURM_JOB_NAME
  RUN_TYPE VIBRATIONAL_ANALYSIS
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    &PRINT
     &MOMENTS
     &END
    &END
  WFN_RESTART_FILE_NAME $SLURM_JOB_NAME-RESTART.wfn
    BASIS_SET_FILE_NAME $HOME/scr/cp2k/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME $HOME/scr/cp2k/data/GTH_POTENTIALS  
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
       CUTOFF [Ry] 500
    &END
    &QS
       METHOD GPW 
       EPS_DEFAULT 1.0E-10 
    &END
    &POISSON
       PERIODIC NONE
       POISSON_SOLVER MULTIPOLE
    &END
    &SCF                              
    SCF_GUESS RESTART
      MAX_SCF 30
      EPS_SCF 1.0E-5
      !!CHOLESKY OFF
       &OT
        PRECONDITIONER FULL_ALL
        ENERGY_GAP 2E-03
        MINIMIZER DIIS
       &END OT
      &OUTER_SCF 
        MAX_SCF 30
        EPS_SCF 1.0E-5 ! must match the above
      &END
    &END SCF
    &XC
     &XC_FUNCTIONAL 
         &PBE
!!         PARAMETRIZATION PBESOL
         &END
     &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL 
      ABC [angstrom] 15. 15. 15.
      ALPHA_BETA_GAMMA 90. 90. 90.
      SYMMETRY NONE
      PERIODIC NONE
    &END CELL
  &TOPOLOGY
    COORD_FILE_NAME $SLURM_JOB_NAME.xyz
    COORD_FILE_FORMAT XYZ
  &END
   
    &KIND   H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND   C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND   N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND   O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND   P
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND  Co
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND   I
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

    &KIND  Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

&VIBRATIONAL_ANALYSIS
  FULLY_PERIODIC
  INTENSITIES
  THERMOCHEMISTRY
  TC_TEMPERATURE 298.15
  TC_PRESSURE 1.01325000E+005
  NPROC_REP 12
!!   &MODE_SELECTIVE
!!     ATOMS 1..46
!!    &INVOLVED_ATOMS
!!      INVOLVED_ATOMS 1..46
!!    &END
!!   INITIAL_GUESS ATOMIC
!!  EPS_NORM 1.0E-04
!!   EPS_MAX_VAL 1.0E-05
!!  &END
&END    

And the output information:

 VIB|                        NORMAL MODES - THERMOCHEMICAL DATA
 VIB|
 VIB|              Symmetry number:                                                 1
 VIB|              Temperature [K]:                                            298.15
 VIB|              Pressure [Pa]:                                           101325.00


 VIB|              Electronic energy (U) [kJ/mol]:                  -1023152.20665924
 VIB|              Zero-point correction [kJ/mol]:                       956.45314459
 VIB|              Entropy [kJ/(mol K)]:                                             Nan
 VIB|              Enthalpy correction (H-U) [kJ/mol]:                  1009.07755543
 VIB|              Gibbs energy correction [kJ/mol]:                         Nan
 VIB|              Heat capacity [kJ/(mol*K)]:                             0.38550655

Thank you.
Gerard.  
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