<div dir="ltr"><div> Thank you for the prompt reply, just to explain: I performed two sets of tests: 1) I used example input files from CP2K to check if I get the same numbers as in the TEST_FILES (That's reason why I used SZV basis set there). 2) I tested above mentioned reactions always with the same basis set (TZVP-MOLOPT), box size, poison solvers, convergence criteria, etc. So I don't think that this might be a problem. Since I thought that pseudopotential could be "the problem" I tried to calculate reaction enthalpy of another simple system: 2CO2 -> 2CO + O2 (using the same settings as for previous reactions) and again compared results with ADF. The difference was about 16 kcal/mol, so I am a bit surprised that using pseudopotentials might result in a so large disagreement on such a small systems. </div> Best,Katarina <div> Dňa streda, 18. januára 2017 11:45:30 UTC+1 jgh napísal(-a):<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi to add to the post of Vladimir: Be careful with the basis sets (SZV is not reasonable in CH4). Be consistent: use the same box and cutoff and Poisson solver for all molecules. Be aware that pseudopotentials are known to have problems when comparing energies for systems with different spin multiplicities. regards Juerg -------------------------------------------------------------- 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="_QuCMAanGAAJ" 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="_QuCMAanGAAJ" 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="_QuCMAanGAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: katarína stančiaková Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="_QuCMAanGAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 01/17/2017 02:07PM Subject: [CP2K:8553] error in computing dissociation energy Dear CP2K users, I did some basic testing on bond dissociation energies on a small set of molecules using PBE functional. I compared my results with literature (<a href="http://dx.doi.org/10.1007/s00214-007-0401-8" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1007%2Fs00214-007-0401-8\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGvnQruapicy7fydx9968R7v5iKLw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1007%2Fs00214-007-0401-8\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGvnQruapicy7fydx9968R7v5iKLw';return true;">http://dx.doi.org/10.1007/s00214-007-0401-8</a> ) and with results obtained using ADF. However CP2K results are quite different from my reference and ADF. I tried to play with settings (e.g. turn off the periodicity), but this did not lead to any improvement. Afterwards I decided to do some basic testing, using test files. Especially I tested following input files: /tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp /tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp /tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp /tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp However, for CH4 case I obtained quite a difference between the numbers given in txt TEST_FILES, where I assume numbers which I should obtain are stores. I tested two versions of CP2K (4.0 and 2.6), and numbers are still the same. Now I am struggling what might be wrong. Please, do you have any suggestions? Below you can find example of input files and my data (for all cases we assume homolytic dissociation) CH3-CH3 -> CH3 + CH3 92.59 (96.79) kcal/mol CH3-OCH3 -> CH3 + OCH3 81.48 (87.24) kcal/mol CH3-isopropyl -> CH3 + isopropyl 86.01 (89.65) kcal/mol OCH3 - isopropyl -> 77.69 (84.08) kcal/mol Numbers in parentheses are from literature. The results from testing files: CH3-PBE0_TC.inp -7.98384 (-7.94392) a.u. CH3-PBE0_TC_LRC.inp -7.34353 (-7.34351) a.u. cCH4-PBE0_TC.inp -7.35850 (-7.35848) a.u. CH4-PBE0_TC_LRC.inp -8.00130 (-7.96099) a.u. Numbers in parentheses are from corresponding TXT file TEST_FILES (/tests/QS/regtest-hybrid-4/) Thank you for any help Best, Katarina -- 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="_QuCMAanGAAJ" 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="_QuCMAanGAAJ" 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>. [attachment "CH4-PBE0_TC_LRC.inp" removed by Jürg Hutter/at/UZH] [attachment "CH4-PBE0_TC_LRC.out" removed by Jürg Hutter/at/UZH] [attachment "geo_opt_isopropyl.inp" removed by Jürg Hutter/at/UZH] [attachment "geo_opt_isopropyl.out" removed by Jürg Hutter/at/UZH] [attachment "Results.pdf" removed by Jürg Hutter/at/UZH] </blockquote></div></div>