[Pw_forum] Temperature rescaling in MD calculation

DONG Rui rdong at ncsu.edu
Fri Aug 12 16:12:12 CEST 2011

Hi, all,

I am doing MD calculation in QuantumEspresso, and have a question now...

here are some of the input list
* &ions
    ion_temperature = 'reduce-T',
    delta_t = 1,
But I found the rescaling works only when delta_t is a negative number,
which is different from what the documentation tells me.

Anyone has the same problem? And does anyone know how to heat the system up
use the method "reduce-T"?

Thank you guys!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110812/c168b9aa/attachment.html>

More information about the users mailing list