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

Aniruddha Dive anirudd... at gmail.com
Mon Jul 3 18:24:36 CEST 2017


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 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Aniruddha Dive 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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