[Pw_forum] Temperature rescaling in MD calculation
rdong at ncsu.edu
Fri Aug 12 16:12:12 CEST 2011
I am doing MD calculation in QuantumEspresso, and have a question now...
here are some of the input list
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...
More information about the users