<div dir="ltr">Thanks Hutter, with your advice I can run the dinamics without problems :) El viernes, 13 de julio de 2018, 3:28:55 (UTC-4), jgh escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi you can for a limited number of functionals use a shortcut definition, like &XC_FUNCTIONAL HCTH120 &END XC_FUNCTIONAL For all the others you need the full section like &XC_FUNCTIONAL &HCTH PARAMETER_SET 407 &END HCTH &END XC_FUNCTIONAL For the second case you had two errors (HCTH in first line, SECTION_PARAMETERS). For the D3 correction only parameters for certain functions exist, see list in input description. best regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Lucas Lodeiro" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 07/12/2018 08:40PM Subject: [CP2K:10515] Problems when using HCTH 407 type functional Dear CP2K members. I am simulating a liquid phase reaction, with PBE and BLYP functionals (and dispersion correction), and the reaction free energy do not agree with the experimental value. I ask colleagues about this, and they said me that the functionals maybe are not the best for the reaction, they suggested HCTH functional. I ran simulations with various types of HCTH (like as 120 and 407). I did not have problems with HCTH120, but with HCTH407 I have problems, because the program does not recognize the functional like as I put in the forces.inc. I used 5.1 CP2K version. In the HCTH120 calculation, the XC_FUNCTIONAL section is: &XC_FUNCTIONAL HCTH120 &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM TRUE PARAMETER_FILE_NAME ${dftd3} REFERENCE_FUNCTIONAL HCTH120 &END PAIR_POTENTIAL &END VDW_POTENTIAL If I change the number 120 for 407, the program throws an error for the functional (invalid value for enumeration:HCTH). I try to follow tha manual (<a href="https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HCTH.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_3-branch%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL%2FHCTH.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtx6zcaIrYyKFOIJ5TK3bOz-1Z_Q';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_3-branch%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL%2FHCTH.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtx6zcaIrYyKFOIJ5TK3bOz-1Z_Q';return true;">https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HCTH.html</a>) to use it, but the program throws an error too. The input is: &XC_FUNCTIONAL HCTH &HCTH SECTION_PARAMETERS TRUE PARAMETER_SET 407 &END HCTH &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM TRUE PARAMETER_FILE_NAME ${dftd3} REFERENCE_FUNCTIONAL HCTH &END PAIR_POTENTIAL In despair, I tried strange things like as: Change "&XC_FUNCTIONAL HCTH" to "&XC_FUNCTIONAL HCTH120" ; Change "REFERENCE_FUNCTIONAL HCTH" to "REFERENCE_FUNCTIONAL HCTH407"... And the mixtures of these changes, but the error remains (found an unknown keyword SECTION_PARAMETERS in section HCTH). Could anyone give an advice on how to write the input force.inc to use the HCTH407 type? Thanks - Lucas Lodeiro -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RAnLxBPRAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" 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/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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/optout</a>. </blockquote></div>