[DFTB-Plus-User] XLBOMD

10174602105 10174602105 at stu.ecnu.edu.cn
Fri Jun 12 03:41:23 CEST 2020


Thank you so much!



---Original---
From: "Sharma SRK Chaitanya Yamijala"<sharmajncasr at gmail.com>
Date: Thu, Jun 11, 2020 03:42 AM
To: "User list for DFTB+ related questions"<dftb-plus-user at mailman.zfn.uni-bremen.de>;
Cc: "tz878"<tz878 at nyu.edu>;
Subject: Re: [DFTB-Plus-User] XLBOMD


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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