[CPMD-list] About temperature and pressure

[Yuan Pengfei]

> (I am sorry to sent this mail for several times, the first several mails cannot be read easy.)
> Dear all:
> 
> I have run a parrinello-rahman NPT calculation in the HPUX_IA64 machine , the final result of the temperature and the pressure are convergenced to the give one. But the vibration of the two parameters are very big , for temperature it is about 26K and for pressure about 35kbar. 
> Do someone know how todecrease the vibrations.I want the vibration can be lessen than 1K and 1kbar.
> Thank you very much.
>     Yuan Pengfei
> 
> the input file is list here :
> &CPMD
>   MOLECULAR DYNAMICS CP
>   RESTART WAVEFUNCTION COORDINATES
>   TIMESTEP
>    0.5
>   MAXSTEP
>   40000
>    SPLINE RANGE
>    3.0
>   NOSE CELL
>     30.0D0   120000
>   NOSE IONS
>    300.0D0   1500
>   PARRINELLO-RAHMAN NPT 
>   STRUCTURE BONDS
>   STRUCTURE ANGLES
>   
> &END
> 
> &DFT
>   FUNCTIONAL BLYP
> &END
> 
> &SYSTEM
>  ANGSTROM
>   PRESSURE
>   100.0
> SYMMETRY
> 14
> CELL 
> 7.037   1.0    1.5583    0.0   0.0   -0.5 
> CUTOFF
> 80.0
> &END
> 
> &ATOMS
> *C_MT_BLYP_1.psp    KLEINMAN-BYLANDER 
>  LMAX=P
>  12
> 1.954747   -0.359930    2.170488
>         2.890668    0.627950    2.817350
>     -1.507792    1.702786    0.881039
>    -1.301370    2.223288    2.297061
>        -2.149606   -2.205727   -0.785117
>       -1.797468   -2.127230    0.681563
>       1.954747   -0.359930    7.653488
>         2.890668    0.627950    8.300350
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