[DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat

simin pahlavi simin.pahlavi at gmail.com
Thu Jun 4 19:35:32 CEST 2020


Dear Ben,
Thanks a lot for your prompt reply.
I am working on vibration of carbon nanostructures saturated by hydrogens.
I truly appreciate any comment regarding selecting the timestep. I thought
0.5 fs is a safe choice.
Thanks in advance,
Best regards,
Simin

On Thu, Jun 4, 2020 at 7:14 PM Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Simin,
>
> the coupling is relatively insensitive, so approximate the highest
> vibrational frequency of the system will work OK.
>
> I would suggest testing the effect of the time step though, as  depending
> on the properties you are interested in 0.5 fs seems a bit long for C-H
> bonded systems (the thermostating will reduce sensitivity a bit though, as
> accuracy in energy conservation is not required).
>
> Regards
>
> Ben
> On 03/06/2020 15:32, simin pahlavi wrote:
>
> Dear DFTB users,
> I have a question regarding Nose Hoover thermostat and I appreciate any
> help.
> I am performing Md using DFTB over a system of hydrocarbons ( C-H bonds)
> and the time step is set to 0.5 fs.
> I was wondering if the CouplingStrength [cm^-1] = 3000 in thermostat is a
> good choice here.
> Thanks in advance,
> Simin
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmailman.zfn.uni-bremen.de%2Fcgi-bin%2Fmailman%2Flistinfo%2Fdftb-plus-user&data=02%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7Cc518157986f241b1d54a08d807caeea0%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637267915448161047&sdata=MWCnqyCFwj7EanpRcucK6nOgc2A%2BuAW%2FR5R41Xg%2B4Uk%3D&reserved=0
>
> --
>         Dr.  B.  Hourahine,  Senior  lecturer
>             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
>
> The  Department is  a partner  in SUPA,  the Scottish
>             Universities Physics Alliance
>
> The University  of Strathclyde  is a  charitable body,
>        registered in Scotland, number SC015263
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200604/57a57352/attachment.htm>


More information about the DFTB-Plus-User mailing list