[DFTB-Plus-User] XLBOMD

[Sharma SRK Chaitanya Yamijala]

You can run an NVT calculation (without XLBOMD) for a few picoseconds and
then use the final positions and velocities for your XLBOMD NVE simulation.
Since you ran an NVT first, the velocities of the atoms will be at your
target temperature.

I hope this procedure will probably help you to start an XLBOMD-NVE
simulation at the required temperature.

--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ



On Wed, Jun 10, 2020 at 9:30 AM 10174602105 <10174602105 at stu.ecnu.edu.cn>
wrote:

> Hi DFTB+ community,
> I am a new user of DFTB+ code. I am trying to speed up SCC MD, so I use
> the fast XL-BOMD method. However, it does not work.
> Here is the Diver block:
> Driver = VelocityVerlet {
>   TimeStep [fs] = 0.5
>   # Use thermostat to maintain temperature
>   Thermostat = NoseHoover {
>     Temperature [Kelvin] = 2000
>     CouplingStrength [cm^-1] = 3200
>   }
>   # extended Lagrangian dynamics, using the 'fast' option
>   XlbomdFast {
>     IntegrationSteps = 5
>     Scale = 0.5
>     TransientSteps = 10
>   }
>   Steps = 40
>   MovedAtoms = 1:-1
> }
>
> I got the following error:
> ERROR!
> -> XLBOMD does not work with thermostats yet
> Done.
>
> Must it be NVE? Then how can I control the temperature with XLBOMD? Can
> someone please offer some advice?
> PS: The system is about C, H, O, N atoms.
>
> Thank you,
> Shuangfei Gu
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