[CP2K:9096] Simulating of pure sodium metal using CP2K

[hut... at chem.uzh.ch]

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Aniruddha Dive 
Sent by: cp... at googlegroups.com
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




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[attachment "md_output.log" removed by Jürg Hutter/at/UZH]
[attachment "md-pos-1.xyz" removed by Jürg Hutter/at/UZH]
[attachment "pure_sodium.inp" removed by Jürg Hutter/at/UZH]