<div dir="ltr">Hi, I used wavefunction from DFT and tighter convergence criteria and now the energies are reasonable. Thanks a lot for the help! Dňa streda, 11. mája 2016 10:52:59 UTC+2 jgh napísal(-a):<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I would start by tightening some of the cutoffs: EPS_SCHWARZ use at least the default value of 1.e-10, maybe even tighter. EPS_DEFAULT use 1.e-12 or even 1.e-14 if necessary. Start from a DFT density and use SCREEN_ON_INITIAL_P. Try to get the HF calculation first, don't do the MP2. Only use a small number of steps. 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="ZQ-9Z5p4BAAJ" 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="ZQ-9Z5p4BAAJ" 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="ZQ-9Z5p4BAAJ" 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="ZQ-9Z5p4BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 05/11/2016 08:22AM Subject: [CP2K:7734] problems with periodic MP2 Dear CP2K users, I am trying to do a single point calculations of a zeolite system using MP2. However, after 300 steps SCF run did not converge (which itself I do not consider as a problem), but the total energies does not seem right for me. They are in order of magnitude 10 000 a.u. and the fluctuations between iteration steps are of the same magnitude. I expect the total energy of the system to be around 450 a.u., which is a way lower as those numbers. As I have no experience with MP2, I have not a very much idea what can be wrong with my setup, or, if this kind of behavior is normal for MP2. I did the same calculation, but with the water molecule in the given unit cell, and there everything seems to be ok. I have attached the input and output file. Thank you for any comments! 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="ZQ-9Z5p4BAAJ" 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="ZQ-9Z5p4BAAJ" 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 "MP2.relax.Si.inp" removed by Jürg Hutter/at/UZH] [attachment "MP2.relax.Si.out" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://PBE_final.relax.Si.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2FPBE_final.relax.Si.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHGZjyxDheq37rv7t2xkWgzGefBig';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2FPBE_final.relax.Si.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHGZjyxDheq37rv7t2xkWgzGefBig';return true;">PBE_final.relax.Si.xyz</a>" removed by Jürg Hutter/at/UZH] </blockquote></div>