[CP2K-user] [CP2K:11972] THERMOCHEMISTRY

[Gerard pareras niell]

Hi Juerg,

Thank you for your answer.
Yes, it has some negative frequencies. 
Please find attached the output file below.



El lunes, 15 de julio de 2019, 12:54:53 (UTC+2), jgh escribió:
>
> 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: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Gerard pareras niell" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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