[DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps

[Ben Hourahine]

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Dear Xiaobao Zhang,

one observation, the

EwaldParameter = 0.0

setting is potentially a problem, you might want to consider using
around 0.1 to 0.2 as a value. I don't think its anything connected
with the behavior you are reporting however.

Regards

Ben

On 02/02/15 14:33, Bálint Aradi wrote:
> Dear Xiaobao Zhang,
> 
>> I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some 
>> troubles below,
>> 
>> When I set different steps and MDrestartFrequency (other
>> parameters do not change), there are different trajectory and
>> different energies.
>> 
>> The difference is more and more big with the MD iter increasing.
>> Thus the  final trajectory vary widely. I am very confused,
>> please help me.
>> 
>> For example,
> 
> I see. Could you do me a favour and try the same system with the
> same settings with the serial code? It would help me a lot to know,
> whether I just messed up something during the parallelization (that
> branch is still experimental) or it is something which is also in
> the official stable serial release.
> 
> Best regards,
> 
> Bálint
> 
> 
> 
> _______________________________________________ DFTB-Plus-User
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> 
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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