[QE-users] high-temperature vc-md

[Kazume NISHIDATE]

Dear Aleksandra,

> problems with 300-350-400K (reaching minimum Etot+Ekin fluctuations
> after a reasonable amount of steps) but cannot reach it for 600K.


>  dt = 60   ! 3fs, 1/10 of the highest vibration T
  
You should try the calculation with smaller dt, such as dt = 10.

At high temperature, the ions move first and there may be some
problems in the convergence of the wavefunction.

Also "1/10 of the highest vibration T" may not fine enough for the 
time-integration of ionic motions.


Respectfully yours,

西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/