<div dir="ltr">Thanks Juerg, I have used EPS_DEFAULT as suggested. Attached is input file for cell optimization of single unit cell of sodium BCC with a lattice constant of 4.29. After performing cell optimization I obtained a lattice parameter of 3.599 which is significantly lower than 4.29. Also the fermi energy value is three times higher than the reported value for pure sodium. Kindly let me know why I am getting such varied results. I am using fermi dirac smearing at 300K and also using diagonalization methods as suggested earlier. Regards, Aniruddha M Dive PhD Candidate, Washington State University On Wednesday, June 14, 2017 at 12:45:21 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi your EPS_DEFAULT value is too small (EPS_DEFAULT 5.0E-5). You should use at least the default value (1.E-10). 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="2-Z7ZZWWAgAJ" 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="2-Z7ZZWWAgAJ" 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="2-Z7ZZWWAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Aniruddha Dive Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2-Z7ZZWWAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/13/2017 07:55PM Subject: [CP2K:9096] Simulating of pure sodium metal using CP2K Hi All, I am trying to perform ab initio MD of pure sodium metal using CP2K. Attached is my input and output files for the same. Since for pure sodium I am using a semi core PP with nine valance electrons the required energy cut off is relatively higher (~ 1200 Ry). I am using diagonalization and fermi smearing at 300 K which is recommended for metallic systems. But still after a few fs of the run I find that the sodium atoms begin to lose its shape within the crystal. Also the fermi energy shown in the output while performing a geometry optimization is only 1/3 of that reported for pure sodium. Kindly let me know what parameters I am setting wrong in doing these calculations? Regards, Aniruddha M Dive PhD Candidate Washington State University -- 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="2-Z7ZZWWAgAJ" 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="2-Z7ZZWWAgAJ" 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 "md_output.log" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://md-pos-1.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmd-pos-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHo6qQcwWTAP29cDgs_1dKjD7xzVA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmd-pos-1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHo6qQcwWTAP29cDgs_1dKjD7xzVA';return true;">md-pos-1.xyz</a>" removed by Jürg Hutter/at/UZH] [attachment "pure_sodium.inp" removed by Jürg Hutter/at/UZH] </blockquote></div>