[Pw_forum] How to set the ensemble when doing molecule

[Lu Yunhao]

If I set ion_temperature= 'not_controlled', the tempw is still used and
meaningful? 

I attach part of my input file as follows. Is it right? By the way, I add
electric field along Z direction.

&CONTROL
                 title = 'MD-contT' ,
                 calculation = 'md' ,
                prefix='MD-contT',
                restart_mode = 'from_scratch' ,
                 tefield=.true.,
                  outdir = '/home/phylyh/Au_gr-check/MD-contT/tmp' ,
                  pseudo_dir = '/home/phylyh/pseudo_dir' ,
                 dt=40,
                 nstep=500,
&IONS
    ion_dynamics='verlet',
    ion_temperature='rescale-v',
    tempw=300.D0,
    nraise=1,
    tolp=100,
    pot_extrapolation='second-order',
    wfc_extrapolation='second-order'
/



Message: 5
Date: Sat, 06 Jun 2009 10:37:16 -0400
From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
Subject: Re: [Pw_forum] How to set the ensemble when doing molecule
	dynamics calculation with pw.x
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1244299036.3912.9870.camel at zero>
Content-Type: text/plain

On Sat, 2009-06-06 at 20:13 +0800, Lu Yunhao wrote:
> Dear All

> Can the pw.x code do molecule dynamic calculation with NVE ensemble?

yes, of course!

> I search the Manu and can not find any descriptions about ensemble.

well, all you have to do is to a) have a constant number of atoms,
b) a constant volume, and c) _not_ control the temperature.

a) is trivial (you cannot add or remove atoms anyways)
b) is simple, too (this is the default)
c) only requires a look at the documentation of the &ions
   namelist. check out "tempw"


it cannot get much simpler.
    axel.
>  
> 
> Best wishes,
> 
> Yunhao
> 
> Resear Fellow
> 
> NUS
> 
> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



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