[Pw_forum] Temperature rescaling in MD calculation (DONG Rui)

[Antonio Tilocca]

Hi Rui,

the standard Berendsen thermostat implemented in PW works perfectly fine
to control the temperature in an MD run. Depending on how far your
initial temperature is from the target, the plain isokinetic rescaling
('rescaling' keyword) is another option which might work well in your
case.

Antonio Tilocca
University College London


Date: Fri, 12 Aug 2011 10:12:12 -0400
From: DONG Rui <rdong at ncsu.edu>
Subject: [Pw_forum] Temperature rescaling in MD calculation
To: pw_forum at pwscf.org
Message-ID:
        <CAHLEWG2kq=gzTbtTqE75ncWrG7Exyj2P49qSZcf6_9yNwbQGcw at mail.gmail.com>
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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',
    tempw=10,
    delta_t = 1,
    nraise=10,
    pot_extrapolation='second-order',
    wfc_extrapolation='second-order',
 /
*
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!

Rui