[DFTB-Plus-User] DFTB+ stopped with no errors

[Riccardo Petraglia]

It solved the problem... is it the runtime slower with this keyword?

Thank you
Riccardo

On 06/10/2014 12:57 PM, Bálint Aradi wrote:
> Dear Riccardo,
>
> On 06/10/2014 12:50 PM, Riccardo Petraglia wrote:
>> Hello,
>> I am running MD using DFTB+ to get the forces. Sometimes it stops
>> working with no apparent reasons. Apparently the structure is fine and,
>> if I had probelms in the structure I would expect DFTB does not
>> converge, but it stops after the first SCF iteration with no errors...
>> If I use a different structure it works... but I don't really understand
>> the reason... could someone help me?
> Could try to you set
>
> Eigensolver = RelativelyRobust {}
>
> in the Hamiltonian block? The default eigensolver (DivideAndConquer)
> does sometimes strange things in long simulations.
>
>    Best regards,
>
>    Bálint
>
>
>
>
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