Ab - initio MD of pure sodium

Matt W mattwa... at gmail.com
Thu Mar 23 09:12:37 UTC 2017


I'd suggest checking you can run NVT before trying NPT. Your cutoff might 
not be large enough for the stress tensor (yes I know the values are 
getting ridiculous).

Is your wavefunction converging at each step?


On Wednesday, March 22, 2017 at 5:54:36 PM UTC, Aniruddha Dive wrote:
> 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
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