<div dir="ltr">Hello Juerg, thank you for your reply. According to the trajectory file the system consisting of LiNbO3 and water seems to be equilibrated when their atom positions do not change anymore for at least 20 steps during geometry optimization. So I have started a new MD simulation with OT instead of DIAGONALIZATION in the SCF section. After start of MD simulation an error occurs: OT with ADDED_MOS/=0 not implemented Should I delete the line ADDED_MOS or have to set a value unless zero? For further information, see input file in the first message above and the output file is attached here. Kind regards, Phil Am Dienstag, 16. Januar 2018 10:32:23 UTC+1 schrieb jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi you first have to be sure that you can converge the wavefunction. Only if that works fine you should start MD. Also try to avoid diagonalization, use OT if possible. Finally, if all works fine and you can try to get stable MD and optimize the localization. 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="HAE2jYjRAQAJ" 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 --------------------------------------------------------------- -----"'Phil G.' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="HAE2jYjRAQAJ" 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="HAE2jYjRAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "'Phil G.' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="HAE2jYjRAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> Date: 01/16/2018 09:45AM Subject: [CP2K:9868] how to boost the MD simulation? Dear all, in order to determine the infrared (IR) and raman spectrum of interfacial water at LiNbO3, MD simulation was run using CP2K (module version 3.0, because 5.1 does not run due to possible bug with intel) with calculation of wannier centers (<a href="http://wannierout.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwannierout.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtTOCY92nr1vCPJknUBzzCwwwi_Q';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwannierout.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtTOCY92nr1vCPJknUBzzCwwwi_Q';return true;">wannierout.xyz</a>). I set the calculation for 4 days and after this time I got output files which contain results of only 3 steps. Why the calculation took so long for only 3 steps? Is there any mistake in the input file and how can I boost the MD simulation with wannier center calculation? Kind regards, Phil -- 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="HAE2jYjRAQAJ" 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="HAE2jYjRAQAJ" 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 "input.inp" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://crystal.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcrystal.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFl3jQ8oGJG2R_FpouyFxBkN5ZImA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcrystal.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFl3jQ8oGJG2R_FpouyFxBkN5ZImA';return true;">crystal.xyz</a>" removed by Jürg Hutter/at/UZH] [attachment "out" removed by Jürg Hutter/at/UZH] </blockquote></div>