<div dir="ltr">Thanks a lot Juerg.. <div>ER On Wednesday, December 16, 2015 at 4:08:29 PM UTC, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi - you can ignore the warning, even better if you explicitly switch off periodic images in the cell and Poisson sections. - MOLOPT basis sets are very slow when used in HFX calculations (because of the very diffuse primitives). You van either switch to a more compact basis or use the ADMM approximation (see the ADMM paper by Guidon et al for more information). 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="GBGhmnTIBwAJ" 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="GBGhmnTIBwAJ" 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="GBGhmnTIBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: eft rsd Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="GBGhmnTIBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/16/2015 04:34PM Subject: [CP2K:7246] Warning when using HFX for a single molecule Dear CP2K folk, I have two questions about employing the &HF flag for a relatively large system. My system consists of a single molecule made up by 70 atoms. I am using the large basis of TZV2PX-MOLOPT-GTH-qx and the PBE0 functional with vdW correction. This is how I wrote the functional flag ###################################################### &XC &XC_FUNCTIONAL &PBE SCALE_X 0.75 SCALE_C 1.0 &END &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 &END &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME ./dftd3.dat REFERENCE_FUNCTIONAL PBE0 D3_SCALING 1.0 1.287 0.928 *** 22:23:54 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic *** *** Hartree Fock calculation requested without use of a truncated or *** *** shortrange potential. This may lead to unphysical total energies. Use *** *** a truncated potential to avoid possible problems. hfx_types.F line *** *** 1411 *** &END PAIR_POTENTIAL &END VDW_POTENTIAL &HF FRACTION 0.25 &MEMORY MAX_MEMORY 512 EPS_STORAGE_SCALING 1.0E-1 &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING &END HF &END XC ###################################################### The questions are: ) 1- I tested the functional on a small system of 3 atoms and that was done within hours. However, for the large system of 70 atoms the calculations took ages (and were finally interrupted due to resource limits). The questions is: Is this a normal calculation period for HF? Are there CP2K options that I can use to speed up the calculations? 2- When I checked what was printed out in the log file I found the following message: *** 22:23:54 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic *** *** Hartree Fock calculation requested without use of a truncated or *** *** shortrange potential. This may lead to unphysical total energies. Use *** *** a truncated potential to avoid possible problems. hfx_types.F line *** *** 1411 *** Since this is a single molecule (in a very large box), can I safely ignore the warning? Thanks, ER -- 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="GBGhmnTIBwAJ" 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="GBGhmnTIBwAJ" 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></div>