[Pw_forum] temperature dependent density functional theory

[Axel Kohlmeyer]

On Sat, 2009-06-06 at 00:09 +0800, Hongsheng Zhao wrote:

> By  what  means/parameters  can  I  apply  a  finite temperature to my
> system?

set calculation type to 'md' and 

check out the documentation of the &ions namelist in pw.x

you can select the thermostatting method and the target
or initial temperature.

similarly so for cp.x

cheers,
    axel.
> 
> Kind regards,

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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