<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> 1) adjust atomic positions slightly associated with the negative frequency normal mode.</div><div> 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>2019년 7월 15일 월요일 오후 11시 37분 29초 UTC+9, Gerard pareras niell 님의 말:<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. </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 escribió:<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 Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, 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> PROJECT $SLURM_JOB_NAME <br> RUN_TYPE VIBRATIONAL_ANALYSIS <br>&END GLOBAL <br>&FORCE_EVAL <br> METHOD Quickstep <br> STRESS_TENSOR ANALYTICAL <br> &DFT <br> &PRINT <br> &MOMENTS <br> &END <br> &END <br> WFN_RESTART_FILE_NAME $SLURM_JOB_NAME-RESTART.wfn <br> BASIS_SET_FILE_NAME $HOME/scr/cp2k/data/BASIS_<wbr>MOLOPT <br> POTENTIAL_FILE_NAME $HOME/scr/cp2k/data/GTH_<wbr>POTENTIALS <br> CHARGE 0 <br> MULTIPLICITY 1 <br> &MGRID <br> CUTOFF [Ry] 500 <br> &END <br> &QS <br> METHOD GPW <br> EPS_DEFAULT 1.0E-10 <br> &END <br> &POISSON <br> PERIODIC NONE <br> POISSON_SOLVER MULTIPOLE <br> &END <br> &SCF <br> SCF_GUESS RESTART <br> MAX_SCF 30 <br> EPS_SCF 1.0E-5 <br> !!CHOLESKY OFF <br> &OT <br> PRECONDITIONER FULL_ALL <br> ENERGY_GAP 2E-03 <br> MINIMIZER DIIS <br> &END OT <br> &OUTER_SCF <br> MAX_SCF 30 <br> EPS_SCF 1.0E-5 ! must match the above <br> &END <br> &END SCF <br> &XC <br> &XC_FUNCTIONAL <br> &PBE <br>!! PARAMETRIZATION PBESOL <br> &END <br> &END XC_FUNCTIONAL <br> &END XC <br> &END DFT <br> &SUBSYS <br> &CELL <br> ABC [angstrom] 15. 15. 15. <br> ALPHA_BETA_GAMMA 90. 90. 90. <br> SYMMETRY NONE <br> PERIODIC NONE <br> &END CELL <br> &TOPOLOGY <br> COORD_FILE_NAME $SLURM_JOB_NAME.xyz <br> COORD_FILE_FORMAT XYZ <br> &END <br> <br> &KIND H <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND C <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND N <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND O <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND P <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND Co <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND I <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &KIND Ni <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PBE <br> &END KIND <br> <br> &END SUBSYS <br>&END FORCE_EVAL <br> <br>&VIBRATIONAL_ANALYSIS <br> FULLY_PERIODIC <br> INTENSITIES <br> THERMOCHEMISTRY <br> TC_TEMPERATURE 298.15 <br> TC_PRESSURE 1.01325000E+005 <br> NPROC_REP 12 <br>!! &MODE_SELECTIVE <br>!! ATOMS 1..46 <br>!! &INVOLVED_ATOMS <br>!! INVOLVED_ATOMS 1..46 <br>!! &END <br>!! INITIAL_GUESS ATOMIC <br>!! EPS_NORM 1.0E-04 <br>!! EPS_MAX_VAL 1.0E-05 <br>!! &END <br>&END <br> <br>And the output information: <br> <br> VIB| NORMAL MODES - THERMOCHEMICAL DATA <br> VIB| <br> VIB| Symmetry number: 1 <br> VIB| Temperature [K]: 298.15 <br> VIB| Pressure [Pa]: 101325.00 <br> <br> <br> VIB| Electronic energy (U) [kJ/mol]: -1023152.20665924 <br> VIB| Zero-point correction [kJ/mol]: 956.45314459 <br> VIB| Entropy [kJ/(mol K)]: Nan <br> VIB| Enthalpy correction (H-U) [kJ/mol]: 1009.07755543 <br> VIB| Gibbs energy correction [kJ/mol]: Nan <br> VIB| Heat capacity [kJ/(mol*K)]: 0.38550655 <br> <br>Thank you. <br>Gerard. <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">c...@googlegroups.com</a>. <br> To post to this group, send email to <a rel="nofollow">c...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3034da40-7376-49ac-a767-21aa7ce765af%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/3034da40-7376-49ac-a767-21aa7ce765af%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/3034da40-7376-49ac-a767-21aa7ce765af%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/3034da40-7376-49ac-<wbr>a767-21aa7ce765af%<wbr>40googlegroups.com</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br> <br></blockquote></div></div></blockquote></div>