Ab - initio MD of pure sodium

Aniruddha Dive anirudd... at gmail.com
Thu Mar 23 17:14:37 UTC 2017

Hi Matt,

Yeah my wavefunction is converging at each step. I shall try with NVT and 

Aniruddha M Dive

On Thursday, March 23, 2017 at 2:12:38 AM UTC-7, Matt W wrote:
> Hi,
> 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?
> Matt
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170323/5d463d1e/attachment.htm>

More information about the CP2K-user mailing list