[CPMD-list] About temperature and pressure

[Yuan Pengfei]

DEAR all:

	(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
     -1.507792    1.702786    6.364039
      -1.301370    2.223288    7.780061
     -2.149606   -2.205727    4.697883
     -1.797468   -2.127230    6.164563

*O_SPRIK_BLYP.psp    KLEINMAN-BYLANDER
 LMAX=P
  12
  0.947259   -0.723091    2.812488
    2.199202   -0.773115    1.017326
   -0.650672    0.913879    0.431077
   -2.529066    2.045850    0.235963
   -2.056298   -1.158235   -1.457910
   -2.439865   -3.326691   -1.248190
    0.947259   -0.723091    8.295488
    2.199202   -0.773115    6.500326
   -0.650672    0.913879    5.914077
   -2.529066    2.045850    5.718963
   -2.056298   -1.158235    4.025090
   -2.439865   -3.326691    4.234810

*N_MT_BLYP.psp    KLEINMAN-BYLANDER
LMAX=P
6
     2.685116    0.720450    4.269928
      -0.873421    1.138715    3.195304
     -0.390811   -1.769375    0.728740
     2.685116    0.720450    9.752928
     -0.873421    1.138715    8.678304
     -0.390811   -1.769375    6.211740

*H_MT_BLYP.psp    KLEINMAN-BYLANDER
LMAX=S
30
 3.476329    1.135486    4.768900
    1.890056    1.354134    4.395797
    2.468625   -0.171189    4.707649
    2.756603    1.609063    2.371401
    3.878756    0.287630    2.566958
   -0.541399    1.516423    4.082387
   -1.559845    0.420835    3.424845
   -0.109696    0.602641    2.786094
   -2.200211    2.697251    2.687188
   -0.531017    2.989539    2.268505
   -0.031957   -1.535664    1.655901
    0.195362   -2.499005    0.322463
   -0.307369   -0.906107    0.193699
   -1.981258   -3.073606    1.183995
   -2.383603   -1.356955    1.172659
    3.476329    1.135486   10.251900
    1.890056    1.354134    9.878797
    2.468625   -0.171189   10.190649
    2.756603    1.609063    7.854401
    3.878756    0.287630    8.049958
   -0.541399    1.516423    9.565387
   -1.559845    0.420835    8.907845
    -0.109696    0.602641    8.269094
   -2.200211    2.697251    8.170188
   -0.531017    2.989539    7.751505
   -0.031957   -1.535664    7.138901
    0.195362   -2.499005    5.805463
   -0.307369   -0.906107    5.676699
   -1.981258   -3.073606    6.666995
   -2.383603   -1.356955    6.655659
&END

Thank You
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
 				

¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Yuan Pengfei
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡pfyuan at ustc.edu
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-11-16