<div dir="ltr"><div>Hi. <br></div><div><br></div><div>in my experience, (local minima case)<br></div><div><br></div><div>[1] the negative frequencies may be occured by the loose EPS_SCF value. smaller EPS_SCF value will be helpful.</div><div><br></div><div>[2] the scf should be converged in a given MAX_SCF. you can find the scf results in each raplica output files.</div><div><br></div><div>[3] sometimes, very small negative value frequencies (~ 0) will bother you. in that case,</div><div><br></div><div>Â 1) adjust atomic positions slightly associated with the negative frequency normal mode.</div><div>Â 2) (rarely) To adjust the DX value in VIBRATIONAL_ANALYSIS section will be a solution. <br></div><div><br></div><div><br></div><div>sincerely.</div><div>SEONGSIK LEE<br></div><div><br></div><br>2019ë…„ 7ì›” 15ì¼ ì›”ìš”ì¼ ì˜¤í›„ 11ì‹œ 37ë¶„ 29ì´ˆ UTC+9, Gerard pareras niell ë‹˜ì˜ ë§:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Juerg,<div><br></div><div>Thank you for your answer.</div><div>Yes, it has some negative frequencies.Â </div><div>Please find attached the output file below.</div><div><br></div><div><br></div><div><br>El lunes, 15 de julio de 2019, 12:54:53 (UTC+2), jgh escribiÃ³:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi <br> <br>making a wild guess: something went wrong before the calculation <br>of Thermodynamic properties. That is why you get NaN's for <br>the Entropy. Maybe you have negative vib. frequencies? <br> <br>Without the output or other information we can only guess. <br> <br>regards <br> <br>Juerg Hutter <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Â Â Â Â Â Â Â Â Â Â Â Â Phone : ++41 44 635 4491 <br>Institut fÃ¼r Chemie C Â Â Â Â Â Â Â Â FAX Â : ++41 44 635 6838 <br>UniversitÃ¤t ZÃ¼rich Â Â Â Â Â Â Â Â Â E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 ZÃ¼rich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> <br>From: "Gerard pareras niell" <br>Sent by: <a rel="nofollow">c...@googlegroups.com</a> <br>Date: 07/15/2019 12:05PM <br>Subject: [CP2K:11972] THERMOCHEMISTRY <br> <br>Dear colleagues, <br> <br>I'm trying to obtain thermochemistry data, like enthalpy, entropy and Gibbs energies correction, same analysis as gaussian does on the Freq calculation. <br>I tried with VIBRATIONAL_ANALYSIS using THERMOCHEMISTRY, however I'm not able to obtain the entropic contribution and the final Gibbs energy. <br> <br>Is some information missing on the input? <br> <br>Please find attached below the input: <br>&GLOBAL <br>Â PROJECT $SLURM_JOB_NAME <br>Â RUN_TYPE VIBRATIONAL_ANALYSIS <br>&END GLOBAL <br>&FORCE_EVAL <br>Â METHOD Quickstep <br>Â STRESS_TENSOR ANALYTICAL <br>Â &DFT <br>Â Â &PRINT <br>Â Â Â &MOMENTS <br>Â Â Â &END <br>Â Â &END <br>Â WFN_RESTART_FILE_NAME $SLURM_JOB_NAME-RESTART.wfn <br>Â Â BASIS_SET_FILE_NAME $HOME/scr/cp2k/data/BASIS_<wbr>MOLOPT <br>Â Â POTENTIAL_FILE_NAME $HOME/scr/cp2k/data/GTH_<wbr>POTENTIALS Â <br>Â Â CHARGE 0 <br>Â Â MULTIPLICITY 1 <br>Â Â &MGRID <br>Â Â Â Â CUTOFF [Ry] 500 <br>Â Â &END <br>Â Â &QS <br>Â Â Â Â METHOD GPW <br>Â Â Â Â EPS_DEFAULT 1.0E-10 <br>Â Â &END <br>Â Â &POISSON <br>Â Â Â Â PERIODIC NONE <br>Â Â Â Â POISSON_SOLVER MULTIPOLE <br>Â Â &END <br>Â Â &SCF Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <br>Â Â SCF_GUESS RESTART <br>Â Â Â MAX_SCF 30 <br>Â Â Â EPS_SCF 1.0E-5 <br>Â Â Â !!CHOLESKY OFF <br>Â Â Â Â &OT <br>Â Â Â Â PRECONDITIONER FULL_ALL <br>Â Â Â Â ENERGY_GAP 2E-03 <br>Â Â Â Â MINIMIZER DIIS <br>Â Â Â Â &END OT <br>Â Â Â &OUTER_SCF <br>Â Â Â Â MAX_SCF 30 <br>Â Â Â Â EPS_SCF 1.0E-5 ! must match the above <br>Â Â Â &END <br>Â Â &END SCF <br>Â Â &XC <br>Â Â Â &XC_FUNCTIONAL <br>Â Â Â Â Â &PBE <br>!! Â Â Â Â PARAMETRIZATION PBESOL <br>Â Â Â Â Â &END <br>Â Â Â &END XC_FUNCTIONAL <br>Â Â &END XC <br>Â &END DFT <br>Â &SUBSYS <br>Â Â &CELL <br>Â Â Â ABC [angstrom] 15. 15. 15. <br>Â Â Â ALPHA_BETA_GAMMA 90. 90. 90. <br>Â Â Â SYMMETRY NONE <br>Â Â Â PERIODIC NONE <br>Â Â &END CELL <br>Â &TOPOLOGY <br>Â Â COORD_FILE_NAME $SLURM_JOB_NAME.xyz <br>Â Â COORD_FILE_FORMAT XYZ <br>Â &END <br>Â Â <br>Â Â &KIND Â H <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â C <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â N <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â O <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â P <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â Co <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â I <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â Â &KIND Â Ni <br>Â Â Â BASIS_SET DZVP-MOLOPT-SR-GTH <br>Â Â Â POTENTIAL GTH-PBE <br>Â Â &END KIND <br> <br>Â &END SUBSYS <br>&END FORCE_EVAL <br> <br>&VIBRATIONAL_ANALYSIS <br>Â FULLY_PERIODIC <br>Â INTENSITIES <br>Â THERMOCHEMISTRY <br>Â TC_TEMPERATURE 298.15 <br>Â TC_PRESSURE 1.01325000E+005 <br>Â NPROC_REP 12 <br>!! Â &MODE_SELECTIVE <br>!! Â Â ATOMS 1..46 <br>!! Â Â &INVOLVED_ATOMS <br>!! Â Â Â INVOLVED_ATOMS 1..46 <br>!! Â Â &END <br>!! Â INITIAL_GUESS ATOMIC <br>!! Â EPS_NORM 1.0E-04 <br>!! Â EPS_MAX_VAL 1.0E-05 <br>!! Â &END <br>&END Â Â <br> <br>And the output information: <br> <br>Â VIB| Â Â Â Â Â Â Â Â Â Â Â Â NORMAL MODES - THERMOCHEMICAL DATA <br>Â VIB| <br>Â VIB| Â Â Â Â Â Â Â Symmetry number: Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 1 <br>Â VIB| Â Â Â Â Â Â Â Temperature [K]: Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 298.15 <br>Â VIB| Â Â Â Â Â Â Â Pressure [Pa]: Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 101325.00 <br> <br> <br>Â VIB| Â Â Â Â Â Â Â Electronic energy (U) [kJ/mol]: Â Â Â Â Â Â Â Â Â -1023152.20665924 <br>Â VIB| Â Â Â Â Â Â Â Zero-point correction [kJ/mol]: Â Â Â Â Â Â Â Â Â Â Â 956.45314459 <br>Â VIB| Â Â Â Â Â Â Â Entropy [kJ/(mol K)]: Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Nan <br>Â VIB| Â Â Â Â Â Â Â Enthalpy correction (H-U) [kJ/mol]: Â Â Â Â Â Â Â Â Â 1009.07755543 <br>Â VIB| Â Â Â Â Â Â Â Gibbs energy correction [kJ/mol]: Â Â Â Â Â Â Â Â Â Â Â Â Nan <br>Â VIB| Â Â Â Â Â Â Â Heat capacity [kJ/(mol*K)]: Â Â Â Â Â Â Â Â Â Â Â Â Â Â 0.38550655 <br> <br>Thank you. <br>Gerard. 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