[DFTB-Plus-User] SCC convergence and KPointsAndWeights

[jsxz]

Hi, everyone


I want to calculate ion irradiation tolerance  of carbon nanotube (CNT) and use the MD method. I enconter two problems:

1)  To let the CNT SCC convergence, I set
   Filling = Fermi {
       Temperature [Kelvin] = 1000.0
     }
    Does the result depend on the Fermi tempereture? how to judge the result correctness?
    I can not reset the temperature when the molecular dynamics process is running.
    If I set the tempereture=300 K at the beginning of the MD, it cannot convergence.

2) For the KPointsAndWeights, I only set the Gamma point of the CNT, is it right?
   KPointsAndWeights = {
      0.0 0.0 0.0 1.0
    }

 

Thanks a lot for your help!

Xiaobao Zhang
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