On Mon, Jun 8, 2009 at 9:53 PM, Lu Yunhao<phylyh at nus.edu.sg> wrote: > If I set ion_temperature= 'not_controlled', the tempw is still used and > meaningful?
yes. it will set the initial temperature. > I attach part of my input file as follows. Is it right? By the way, I add > electric field along Z direction. if you add an electric field, you _don't_ do an NVE ensemble by not controlling the temperature. the external field will create energy, i.e. you'll have a non-equilibrium system. > > &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, if you use rescale and tolp, you are not in a defined ensemble either. since you remove or add energy to your system in an arbitrary way. cheers, axel. > ? ?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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > -- > ======================================================================= > 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. > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ======================================================================= 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.
