[CPMD-list] Re: CPMD-list Digest, Vol 15, Issue 20

[Nico Zobel]

I just realized that I got the timescale in the diagrams wrong.

Correct is:
4 a.u. = 0.1 fs

Sorry. But the question stays the same.






Am 18.07.2005 um 09:50 schrieb cpmd-list-request at cpmd.org:

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>    1. equilibrated system? (Nico.Zobel at TU-Berlin.DE)
>
> Von: Nico.Zobel at TU-Berlin.DE
> Datum: 18. Juli 2005 09:40:24 MESZ
> An: <cpmd-list at cpmd.org>
> Betreff: [CPMD-list] equilibrated system?
>
>
> Dear CPMD-community,
>
> I would like to do a CPMD simulation of a cell containing a methane
> molecule over four layers of Li/MgO. Therefore at first I optimized the
> geometry of the system. After that I used Nosé thermostats for 
> electrons
> in a CPMD-run to figure out at which EKINC the temperature is stable 
> for
> about one picosecond of simulated time. The results indicated that 
> EKINC
> should be approximately 0.2 a.u. After CPMD-simulation of about 1 ps 
> with
> Nosé thermostat for electrons I switched the thermostat off and 
> comuted 2
> picoseconds without any thermostat to see, whether the system (i.e. 
> EKINC
> and TEMP) remain constant. The results are given in the two diagrams
> below.
>
> My question is:
> Given the two diagrams - do you consider the system to be properly
> equilibrated or is the slight rise of EKINC a serious problem?
>
> Attached you will find the input and output files, too.
>
> Thank you very much -
> Nico.
>
>
> -- 
> Dipl.Ing. Nico Zobel
>
> Technische Universität Berlin  
> Institut für Energietechnik  
> Fachgebiet Energieverfahrenstechnik und  
> Umwandlungstechniken regenerativer Energien (EVUR)
>
> Fon:   +49 30 314 24381
> Fax:   +49 30 314 22157              
>
> Sekretariat RDH 9  
> Fasanenstr. 89  
> D-10623 Berlin
>
> <ekinc.pdf><temp.pdf><inp-md><out-md>
>
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