[Pw_forum] On the ekincw of electron tempearture for double thermostat in CP method

[FF_解析セ_奥野幸洋]

Dear PWSCF users and developers.

I want to use the " double thermostat (thermostat for ion and electron)
method
in CP dynamics for small band gap system.

The ekincw (electron average kinetic energy == electron temperature)  is
the important
input parameter for controlling the adiabaticity of electron dynamics for
small gap
system in CP dynamics.

The original paper of double thermostat
(Blochel and Parrinello Phys. Rev B 45 9413 )  gives the recommended values
of
ekincw, but I want to know the method of simple estimation for the
recommended
values of  ekincw from the output values of CP calculation in PWSCF.

Best regards.

Y. Okuno
Fuji Film Corporation.



-- 
株式会社 富士フイルム
解析技術センター
奥野幸洋
yukihiro.okuno at fujifilm.com
250-0193 神奈川県南足柄市中沼210
Tel 0465-73-7080
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170123/247674bb/attachment.html>