[CPMD-list] equilibrated system?

[Nico.Zobel at TU-Berlin.DE]

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

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