[CP2K:9191] Simulating of pure sodium metal using CP2K

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

Hi

for such a small cell you need to use an adequate k-point grid.

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: 07/03/2017 06:24PM
Subject: Re: [CP2K:9191] Simulating of pure sodium metal using CP2K

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: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

---------------------------------------------------------------



-----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]





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[attachment "pure_sodium.inp" removed by Jürg Hutter/at/UZH]