<div dir="ltr">Hi Juerg, I am trying to use diagonalization and fermi smearing as suggested, but I am encountering some errors with it. Do I need to use standard diagonalization of OT? Also do I need to use Broyden or Pulay mixing along with diagonalization? Kindly guide me as to how I can model pure sodium metal ? Also does using MOLOPT - SR basis set would lead to errors in pure sodium metal calculations. Attached are my input files. Regards, Aniruddha M Dive On Thursday, March 23, 2017 at 2:31:56 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 you are attempting a 0 K electronic structure calculation of a metal. There is a good chance that you are simulating an excited state. Not using the Mermin functional (with Fermi smearing) for a metal needs a lot of care and testing. I would suggest to use smearing and diagonalization. It will need much more CPU time but is safe. 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="3Ui33KK9AAAJ" 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="3Ui33KK9AAAJ" 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="3Ui33KK9AAAJ" 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="3Ui33KK9AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 03/22/2017 06:54PM Subject: [CP2K:8838] Ab - initio MD of pure sodium Hi, I am performing ab - initio MD for pure sodium at 300K which is room temperature. After 1 ps run, I find that the crystal structure of the pure sodium does not remain purely crystalline. I am not sure as to why this is happening. There shall be certain vibrations of the sodium ions but the rdf plot becomes more of an amorphous type after 1 ps of MD run. The sodium uses semi core basis sets which has 9 valence electrons and hence I need to use a higher value of cutoff (~ 950 Ry) which is equivalent to 12925 eV. Is this high value of cutoff correct? Or am I just using too high a cutoff and as a result of which the sodium atoms are behaving as liquid sodium? I have attached my input file and trajectory files hereby. Kindly let me know what am I doing wrong. Thanks and Regards, Aniruddha M Dive PhD Student 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="3Ui33KK9AAAJ" 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="3Ui33KK9AAAJ" 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 "SODIUM_MD-pos-1.xyz" removed by Jürg Hutter/at/UZH] [attachment "pure_sodium.inp" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://sodium.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsodium.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHiNDuJFR7Vv-6hxPkZ5xzGEr3Ag';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsodium.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHiNDuJFR7Vv-6hxPkZ5xzGEr3Ag';return true;">sodium.xyz</a>" removed by Jürg Hutter/at/UZH] </blockquote></div>