[CP2K:8838] Ab - initio MD of pure sodium

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Mar 23 09:31:51 UTC 2017


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.


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

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Aniruddha Dive 
Sent by: cp... at googlegroups.com
Date: 03/22/2017 06:54PM
Subject: [CP2K:8838] Ab - initio MD of pure sodium


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


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[attachment "SODIUM_MD-pos-1.xyz" removed by Jürg Hutter/at/UZH]
[attachment "pure_sodium.inp" removed by Jürg Hutter/at/UZH]
[attachment "sodium.xyz" removed by Jürg Hutter/at/UZH]

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