[CPMD-list] Liquid calculation

[Ari.P.Seitsonen at iki.fi]

Dear Chiranjib,

>    I shall greatly appreciate to know how to make a finite temp. molecular
> dynamics using CPMD 3.5.3 version. I tried few runs with NOSE THERMOSTAT
> but could not succeed to achieve the desired control over the temp.
> fluctuation. The temp is fluctuating with in 100 KELVIN from my target
> temp. I know that by velocity scaling I could have controlled the temp but
> I don't want that.
> Please let me know if I have to set some other options. My CPMD section
> looks like
> 
> &CPMD
>  MOLECULAR DYNAMICS
>  RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
>  NOSE IONS
>  300 2000
>  NOSE ELECTRONS
>  0.0001 6000
>  STORE
>  20
>  &END