Ab - initio MD of pure sodium

[Aniruddha Dive]

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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