(Please check my input file, when i remove the pbc then my system will not treat as periodic) so what should i change in my input please consider my input , thanks for your response<div> &GLOBAL PROJECT MoP100-44-pos-1 PRINT_LEVEL LOW RUN_TYPE VIBRATIONAL_ANALYSIS &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 12.87500000 0.00000000 0.00000000 B 6.43800000 11.15094310 0.00000000 C 0.00000000 0.00000000 31.10900000 PERIODIC XYZ &END CELL &COORD Mo 3.21900000 1.85900000 1.58700000 Mo 3.21900000 1.85900000 4.76100000 Mo 3.21900000 1.85900000 7.93500000 Mo 3.21900000 1.85900000 11.00400000 P 0.00000000 0.00000000 0.00000000 P 0.00000000 0.00000000 3.17400000 P 0.00000000 0.00000000 6.34800000 P 12.87500000 0.00000000 9.58600000 Mo 6.43800000 1.85900000 1.58700000 Mo 6.43800000 1.85900000 4.76100000 Mo 6.43800000 1.85900000 7.93500000 Mo 6.43800000 1.85900000 11.00400000 P 3.21900000 0.00000000 0.00000000 P 3.21900000 0.00000000 3.17400000 P 3.21900000 0.00000000 6.34800000 P 3.21900000 0.00000000 9.58600000 Mo 9.65600000 1.85900000 1.58700000 Mo 9.65600000 1.85900000 4.76100000 Mo 9.65600000 1.85900000 7.93500000 Mo 9.65600000 1.85900000 11.00400000 P 6.43800000 0.00000000 0.00000000 P 6.43800000 0.00000000 3.17400000 P 6.43800000 0.00000000 6.34800000 P 6.43800000 0.00000000 9.58600000 Mo 12.87500000 1.85900000 1.58700000 Mo 12.87500000 1.85900000 4.76100000 Mo 12.87500000 1.85900000 7.93500000 Mo 12.87500000 1.85900000 11.00400000 P 9.65600000 0.00000000 0.00000000 P 9.65600000 0.00000000 3.17400000 P 9.65600000 0.00000000 6.34800000 P 9.65600000 0.00000000 9.58600000 Mo 4.82800000 4.64600000 1.58700000 Mo 4.82800000 4.64600000 4.76100000 Mo 4.82800000 4.64600000 7.93500000 Mo 4.82800000 4.64600000 11.00400000 P 1.60900000 2.78800000 0.00000000 P 1.60900000 2.78800000 3.17400000 P 1.60900000 2.78800000 6.34800000 P 14.48500000 2.78800000 9.58600000 Mo 8.04700000 4.64600000 1.58700000 Mo 8.04700000 4.64600000 4.76100000 Mo 8.04700000 4.64600000 7.93500000 Mo 8.04700000 4.64600000 11.00400000 P 4.82800000 2.78800000 0.00000000 P 4.82800000 2.78800000 3.17400000 P 4.82800000 2.78800000 6.34800000 P 4.82800000 2.78800000 9.58600000 Mo 11.26600000 4.64600000 1.58700000 Mo 11.26600000 4.64600000 4.76100000 Mo 11.26600000 4.64600000 7.93500000 Mo 11.26600000 4.64600000 11.00400000 P 8.04700000 2.78800000 0.00000000 P 8.04700000 2.78800000 3.17400000 P 8.04700000 2.78800000 6.34800000 P 8.04700000 2.78800000 9.58600000 Mo 14.48500000 4.64600000 1.58700000 Mo 14.48500000 4.64600000 4.76100000 Mo 14.48500000 4.64600000 7.93500000 Mo 14.48500000 4.64600000 11.00400000 P 11.26600000 2.78800000 0.00000000 P 11.26600000 2.78800000 3.17400000 P 11.26600000 2.78800000 6.34800000 P 11.26600000 2.78800000 9.58600000 Mo 6.43800000 7.43400000 1.58700000 Mo 6.43800000 7.43400000 4.76100000 Mo 6.43800000 7.43400000 7.93500000 Mo 6.43800000 7.43400000 11.00400000 P 3.21900000 5.57600000 0.00000000 P 3.21900000 5.57600000 3.17400000 P 3.21900000 5.57600000 6.34800000 P 3.21900000 5.57600000 9.58600000 Mo 9.65600000 7.43400000 1.58700000 Mo 9.65600000 7.43400000 4.76100000 Mo 9.65600000 7.43400000 7.93500000 Mo 9.65600000 7.43400000 11.00400000 P 6.43800000 5.57600000 0.00000000 P 6.43800000 5.57600000 3.17400000 P 6.43800000 5.57600000 6.34800000 P 6.43800000 5.57600000 9.58600000 Mo 12.87500000 7.43400000 1.58700000 Mo 12.87500000 7.43400000 4.76100000 Mo 12.87500000 7.43400000 7.93500000 Mo 12.87500000 7.43400000 11.00400000 P 9.65600000 5.57600000 0.00000000 P 9.65600000 5.57600000 3.17400000 P 9.65600000 5.57600000 6.34800000 P 9.65600000 5.57600000 9.58600000 Mo 16.09400000 7.43400000 1.58700000 Mo 16.09400000 7.43400000 4.76100000 Mo 16.09400000 7.43400000 7.93500000 Mo 16.09400000 7.43400000 11.00400000 P 12.87500000 5.57600000 0.00000000 P 12.87500000 5.57600000 3.17400000 P 12.87500000 5.57600000 6.34800000 P 12.87500000 5.57600000 9.58600000 Mo 8.04700000 10.22200000 1.58700000 Mo 8.04700000 10.22200000 4.76100000 Mo 8.04700000 10.22200000 7.93500000 Mo 8.04700000 10.22200000 11.00400000 P 4.82800000 8.36300000 0.00000000 P 17.70300000 8.36300000 3.17400000 P 17.70300000 8.36300000 6.34800000 P 4.82800000 8.36300000 9.58600000 Mo 11.26600000 10.22200000 1.58700000 Mo 11.26600000 10.22200000 4.76100000 Mo 11.26600000 10.22200000 7.93500000 Mo 11.26600000 10.22200000 11.00400000 P 8.04700000 8.36300000 0.00000000 P 8.04700000 8.36300000 3.17400000 P 8.04700000 8.36300000 6.34800000 P 8.04700000 8.36300000 9.58600000 Mo 14.48500000 10.22200000 1.58700000 Mo 14.48500000 10.22200000 4.76100000 Mo 14.48500000 10.22200000 7.93500000 Mo 14.48500000 10.22200000 11.00400000 P 11.26600000 8.36300000 0.00000000 P 11.26600000 8.36300000 3.17400000 P 11.26600000 8.36300000 6.34800000 P 11.26600000 8.36300000 9.58600000 Mo 17.70300000 10.22200000 1.58700000 Mo 17.70300000 10.22200000 4.76100000 Mo 17.70300000 10.22200000 7.93500000 Mo 17.70300000 10.22200000 11.00400000 P 14.48500000 8.36300000 0.00000000 P 14.48500000 8.36300000 3.17400000 P 14.48500000 8.36300000 6.34800000 P 14.48500000 8.36300000 9.58600000 &END COORD &KIND Mo ELEMENT Mo BASIS_SET DZVP-MOLOPT-SR-GTH-q14 POTENTIAL GTH-PBE &END KIND &KIND P ELEMENT P BASIS_SET DZVP-MOLOPT-SR-GTH-q5 POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp CHARGE 0 MULTIPLICITY 1 &KPOINTS SCHEME MONKHORST-PACK 3 3 1 &END KPOINTS &QS EPS_DEFAULT 1.0E-12 # EXTRAPOLATION USE_PREV_P &END QS &POISSON PERIODIC XYZ PSOLVER PERIODIC &END POISSON &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3(BJ) REFERENCE_FUNCTIONAL PBE #CALCULATE_C9_TERM T &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &MGRID CUTOFF 500 REL_CUTOFF 65 &END MGRID &SCF MAX_SCF 300 EPS_SCF 1.0E-8 # SCF_GUESS RESTART # IGNORE_CONVERGENCE_FAILURE &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING &SMEAR METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300 &END SMEAR ADDED_MOS 64 &PRINT &RESTART BACKUP_COPIES 0 &END RESTART &END PRINT &END SCF &END DFT &END FORCE_EVAL &MOTION &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127 &END FIXED_ATOMS &END CONSTRAINT &PRINT &RESTART BACKUP_COPIES 0 &END RESTART &END PRINT &END MOTION &VIBRATIONAL_ANALYSIS DX 0.1 NPROC_REP 60 TC_PRESSURE 101325 TC_TEMPERATURE 298.15 THERMOCHEMISTRY T INTENSITIES T FULLY_PERIODIC T &PRINT &MOLDEN_VIB &END MOLDEN_VIB &END PRINT &END VIBRATIONAL_ANALYSIS </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 5:18:00 PM UTC+8 Marcella Iannuzzi wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi ....<div> </div><div>This property is calculated only for molecule in gas phase, and not when PBC are used</div><div>Regards</div><div>Marcella </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 4, 2024 at 4:27:07 PM UTC+2 <a href data-email-masked rel="nofollow">rafiq...@gmail.com</a> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Like what should I write in input file for thermochemistry calculation?</div> <div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <<a rel="nofollow">marci...@gmail.com</a>> wrote: </div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi...<div> </div><div> <span style="box-sizing:border-box;font-weight:700;margin:0px 0px 6px;display:table;font-size:14.4px;line-height:normal;background:repeat rgb(231,242,250);color:rgb(41,128,185);border-top-width:3px;border-top-style:solid;border-top-color:rgb(106,176,222);padding:6px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif">THERMOCHEMISTRY: logical= F<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY" title="Link to this definition" style="box-sizing:border-box;color:rgb(64,64,64);display:inline-block;font-weight:normal;font-stretch:normal;line-height:1;font-family:FontAwesome;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;font-size:14.4px;opacity:0;margin-left:0.5em" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html%23CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY&source=gmail&ust=1714989144665000&usg=AOvVaw2-THQ68yYXDq2MhGx1VPH1"></a>Lone keyword: <span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background-image:none;background-position:0% 0%;background-size:auto;background-repeat:repeat;background-origin:padding-box;background-clip:border-box;border:1px solid rgb(225,228,229);padding:2px 5px;color:rgb(231,76,60);overflow-x:auto">TCalculation of the thermochemical data. Valid for molecules in the gas phase. RegardsMarcella</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 3, 2024 at 2:23:20 PM UTC+2 <a rel="noreferrer nofollow">rafiq...@gmail.com</a> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>&VIBRATIONAL_ANALYSIS</div> DX 0.1 NPROC_REP 48 TC_PRESSURE 101325 TC_TEMPERATURE 298.15 THERMOCHEMISTRY T FULLY_PERIODIC T &END VIBRATIONAL_ANALYSIS <div> </div><div>Why in output file no thermochemistry? See my output file.</div><div> </div><div>VIB| 142 143 144 VIB|Frequency (cm^-1) 439.322414 439.460912 445.868786 VIB|Red.Masses (a.u.) 34.271393 34.269852 34.289785 VIB|Frc consts (a.u.) 0.003268 0.003272 0.003469 ATOM EL X Y Z X Y Z X Y Z 3 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.03 4 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 0.00 0.00 -0.05 8 P -0.28 0.04 0.00 0.08 -0.17 0.00 0.00 0.00 0.24 11 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.03 12 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 0.00 0.00 -0.05 16 P 0.28 0.12 0.00 -0.08 0.17 -0.00 0.00 0.00 0.24 19 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 0.00 -0.00 -0.03 20 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 -0.00 0.00 -0.05 24 P -0.28 0.04 0.00 0.08 -0.16 0.00 0.00 -0.00 0.24 27 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 28 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.00 0.00 -0.05 32 P 0.28 0.12 -0.00 -0.08 0.16 -0.01 -0.00 -0.00 0.24 35 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.03 36 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 -0.00 -0.00 -0.05 40 P 0.07 0.08 -0.01 0.29 -0.04 0.00 0.00 -0.00 0.24 43 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.03 44 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00 -0.00 -0.05 48 P -0.07 -0.24 0.00 -0.29 0.04 0.00 -0.00 -0.00 0.24 51 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.03 52 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 0.00 -0.00 -0.05 56 P 0.07 0.08 -0.01 0.29 -0.04 0.00 0.00 -0.00 0.25 59 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.03 60 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 0.00 -0.00 -0.05 64 P -0.07 -0.24 0.00 -0.29 0.04 -0.00 0.00 0.00 0.24 67 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.03 68 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 0.00 -0.00 -0.05 72 P -0.27 0.04 0.00 0.07 -0.17 0.00 0.00 0.00 0.24 75 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 76 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.00 -0.00 -0.05 80 P 0.27 0.12 0.00 -0.07 0.17 -0.00 0.00 0.00 0.24 83 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.03 84 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 -0.00 -0.00 -0.05 88 P -0.27 0.04 0.00 0.07 -0.17 0.00 -0.00 0.00 0.24 91 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.03 92 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 0.00 -0.00 -0.05 96 P 0.27 0.12 -0.00 -0.07 0.17 -0.00 -0.00 0.00 0.24 99 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.00 0.00 -0.03 100 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 -0.00 0.00 -0.05 104 P 0.07 0.08 -0.01 0.29 -0.04 -0.00 -0.00 -0.00 0.24 107 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.03 108 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00 0.00 -0.05 112 P -0.07 -0.24 0.00 -0.29 0.04 -0.00 -0.00 -0.00 0.24 115 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.00 -0.00 -0.03 116 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 0.00 0.00 -0.05 120 P 0.07 0.08 -0.00 0.29 -0.05 0.00 0.00 -0.00 0.24 123 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.03 124 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00 -0.00 -0.05 128 P -0.07 -0.24 0.00 -0.29 0.05 -0.00 0.00 -0.00 0.24 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 1316782 8. MP_Alltoall 12045666 733641. ------------------------------------------------------------------------------- </div></blockquote></div> </blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="noreferrer nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/60f3a959-3150-421a-b591-4538d437b6b6n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/60f3a959-3150-421a-b591-4538d437b6b6n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1714989144665000&usg=AOvVaw09aPPYb4q9OuyeAeIKrcCC">https://groups.google.com/d/msgid/cp2k/60f3a959-3150-421a-b591-4538d437b6b6n%40googlegroups.com</a>. </blockquote></div></blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9a034f84-92ea-4bf2-92d1-b4633ce8eeb8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9a034f84-92ea-4bf2-92d1-b4633ce8eeb8n%40googlegroups.com</a>.