[CP2K-user] THERMOCHEMISTRY

Gerard pareras niell gpar... at gmail.com
Mon Jul 15 10:05:17 CET 2019


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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