[CP2K-user] [CP2K:11972] THERMOCHEMISTRY
SUNG-SIK
toda... at gmail.com
Tue Jul 16 11:02:29 UTC 2019
Hi.
in my experience, (local minima case)
[1] the negative frequencies may be occured by the loose EPS_SCF value.
smaller EPS_SCF value will be helpful.
[2] the scf should be converged in a given MAX_SCF. you can find the scf
results in each raplica output files.
[3] sometimes, very small negative value frequencies (~ 0) will bother you.
in that case,
1) adjust atomic positions slightly associated with the negative
frequency normal mode.
2) (rarely) To adjust the DX value in VIBRATIONAL_ANALYSIS section will
be a solution.
sincerely.
SEONGSIK LEE
2019년 7월 15일 월요일 오후 11시 37분 29초 UTC+9, Gerard pareras niell 님의 말:
>
> 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
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----c... at googlegroups.com wrote: -----
>> To: "cp2k" <c... at googlegroups.com>
>> From: "Gerard pareras niell"
>> Sent by: c... 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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>
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