[CPMD-list] About temperature and pressure

Wed Nov 16 07:16:48 CET 2005

Dear all:
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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 to;decrease the vibrations;I want the vibration;can be lessen than 1K and 1kbar.
&nbsp;Thank you very much.
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Yuan Pengfei
the input file is list here :
&amp;CPMD
&nbsp; MOLECULAR DYNAMICS CP
&nbsp; RESTART WAVEFUNCTION COORDINATES
&nbsp; TIMESTEP
&nbsp;&nbsp; 0.5
&nbsp; MAXSTEP
&nbsp; 40000
&nbsp;&nbsp; SPLINE RANGE
&nbsp;&nbsp; 3.0
&nbsp; NOSE CELL
&nbsp;&nbsp;&nbsp; 30.0D0&nbsp;&nbsp; 120000
&nbsp; NOSE IONS
&nbsp;&nbsp; 300.0D0&nbsp;&nbsp; 1500
&nbsp; PARRINELLO-RAHMAN NPT&nbsp;
&nbsp; STRUCTURE BONDS
&nbsp; STRUCTURE ANGLES
&amp;END
&amp;DFT
&nbsp; FUNCTIONAL BLYP
&amp;END
&amp;SYSTEM
&nbsp;ANGSTROM
&nbsp; PRESSURE
&nbsp; 100.0
SYMMETRY
14
CELL 
7.037&nbsp;&nbsp; 1.0&nbsp;&nbsp;&nbsp; 1.5583&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp; 0.0&nbsp;&nbsp; -0.5 
CUTOFF
80.0
&amp;END
&amp;ATOMS
*C_MT_BLYP_1.psp&nbsp;&nbsp;&nbsp; KLEINMAN-BYLANDER&nbsp;
&nbsp;LMAX=P
&nbsp;12
1.954747&nbsp;&nbsp; -0.359930&nbsp;&nbsp;&nbsp; 2.170488
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.890668&nbsp;&nbsp;&nbsp; 0.627950&nbsp;&nbsp;&nbsp; 2.817350
&nbsp;&nbsp;&nbsp; -1.507792&nbsp;&nbsp;&nbsp; 1.702786&nbsp;&nbsp;&nbsp; 0.881039
&nbsp;&nbsp; -1.301370&nbsp;&nbsp;&nbsp; 2.223288&nbsp;&nbsp;&nbsp; 2.297061
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.149606&nbsp;&nbsp; -2.205727&nbsp;&nbsp; -0.785117
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.797468&nbsp;&nbsp; -2.127230&nbsp;&nbsp;&nbsp; 0.681563
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.954747&nbsp;&nbsp; -0.359930&nbsp;&nbsp;&nbsp; 7.653488
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.890668&nbsp;&nbsp;&nbsp; 0.627950&nbsp;&nbsp;&nbsp; 8.300350
&nbsp;&nbsp;&nbsp;&nbsp; -1.507792&nbsp;&nbsp;&nbsp; 1.702786&nbsp;&nbsp;&nbsp; 6.364039
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.301370&nbsp;&nbsp;&nbsp; 2.223288&nbsp;&nbsp;&nbsp; 7.780061
&nbsp;&nbsp;&nbsp;&nbsp; -2.149606&nbsp;&nbsp; -2.205727&nbsp;&nbsp;&nbsp; 4.697883
&nbsp;&nbsp;&nbsp;&nbsp; -1.797468&nbsp;&nbsp; -2.127230&nbsp;&nbsp;&nbsp; 6.164563
*O_SPRIK_BLYP.psp&nbsp;&nbsp;&nbsp; KLEINMAN-BYLANDER
&nbsp;LMAX=P
&nbsp; 12
&nbsp; 0.947259&nbsp;&nbsp; -0.723091&nbsp;&nbsp;&nbsp; 2.812488
&nbsp;&nbsp;&nbsp; 2.199202&nbsp;&nbsp; -0.773115&nbsp;&nbsp;&nbsp; 1.017326
&nbsp;&nbsp; -0.650672&nbsp;&nbsp;&nbsp; 0.913879&nbsp;&nbsp;&nbsp; 0.431077
&nbsp;&nbsp; -2.529066&nbsp;&nbsp;&nbsp; 2.045850&nbsp;&nbsp;&nbsp; 0.235963
&nbsp;&nbsp; -2.056298&nbsp;&nbsp; -1.158235&nbsp;&nbsp; -1.457910
&nbsp;&nbsp; -2.439865&nbsp;&nbsp; -3.326691&nbsp;&nbsp; -1.248190
&nbsp;&nbsp;&nbsp; 0.947259&nbsp;&nbsp; -0.723091&nbsp;&nbsp;&nbsp; 8.295488
&nbsp;&nbsp;&nbsp; 2.199202&nbsp;&nbsp; -0.773115&nbsp;&nbsp;&nbsp; 6.500326
&nbsp;&nbsp; -0.650672&nbsp;&nbsp;&nbsp; 0.913879&nbsp;&nbsp;&nbsp; 5.914077
&nbsp;&nbsp; -2.529066&nbsp;&nbsp;&nbsp; 2.045850&nbsp;&nbsp;&nbsp; 5.718963
&nbsp;&nbsp; -2.056298&nbsp;&nbsp; -1.158235&nbsp;&nbsp;&nbsp; 4.025090
&nbsp;&nbsp; -2.439865&nbsp;&nbsp; -3.326691&nbsp;&nbsp;&nbsp; 4.234810
*N_MT_BLYP.psp&nbsp;&nbsp;&nbsp; KLEINMAN-BYLANDER
LMAX=P
6
&nbsp;&nbsp;&nbsp;&nbsp; 2.685116&nbsp;&nbsp;&nbsp; 0.720450&nbsp;&nbsp;&nbsp; 4.269928
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.873421&nbsp;&nbsp;&nbsp; 1.138715&nbsp;&nbsp;&nbsp; 3.195304
&nbsp;&nbsp;&nbsp;&nbsp; -0.390811&nbsp;&nbsp; -1.769375&nbsp;&nbsp;&nbsp; 0.728740
&nbsp;&nbsp;&nbsp;&nbsp; 2.685116&nbsp;&nbsp;&nbsp; 0.720450&nbsp;&nbsp;&nbsp; 9.752928
&nbsp;&nbsp;&nbsp;&nbsp; -0.873421&nbsp;&nbsp;&nbsp; 1.138715&nbsp;&nbsp;&nbsp; 8.678304
&nbsp;&nbsp;&nbsp;&nbsp; -0.390811&nbsp;&nbsp; -1.769375&nbsp;&nbsp;&nbsp; 6.211740
*H_MT_BLYP.psp&nbsp;&nbsp;&nbsp; KLEINMAN-BYLANDER
LMAX=S
30
&nbsp;3.476329&nbsp;&nbsp;&nbsp; 1.135486&nbsp;&nbsp;&nbsp; 4.768900
&nbsp;&nbsp;&nbsp; 1.890056&nbsp;&nbsp;&nbsp; 1.354134&nbsp;&nbsp;&nbsp; 4.395797
&nbsp;&nbsp;&nbsp; 2.468625&nbsp;&nbsp; -0.171189&nbsp;&nbsp;&nbsp; 4.707649
&nbsp;&nbsp;&nbsp; 2.756603&nbsp;&nbsp;&nbsp; 1.609063&nbsp;&nbsp;&nbsp; 2.371401
&nbsp;&nbsp;&nbsp; 3.878756&nbsp;&nbsp;&nbsp; 0.287630&nbsp;&nbsp;&nbsp; 2.566958
&nbsp;&nbsp; -0.541399&nbsp;&nbsp;&nbsp; 1.516423&nbsp;&nbsp;&nbsp; 4.082387
&nbsp;&nbsp; -1.559845&nbsp;&nbsp;&nbsp; 0.420835&nbsp;&nbsp;&nbsp; 3.424845
&nbsp;&nbsp; -0.109696&nbsp;&nbsp;&nbsp; 0.602641&nbsp;&nbsp;&nbsp; 2.786094
&nbsp;&nbsp; -2.200211&nbsp;&nbsp;&nbsp; 2.697251&nbsp;&nbsp;&nbsp; 2.687188
&nbsp;&nbsp; -0.531017&nbsp;&nbsp;&nbsp; 2.989539&nbsp;&nbsp;&nbsp; 2.268505
&nbsp;&nbsp; -0.031957&nbsp;&nbsp; -1.535664&nbsp;&nbsp;&nbsp; 1.655901
&nbsp;&nbsp;&nbsp; 0.195362&nbsp;&nbsp; -2.499005&nbsp;&nbsp;&nbsp; 0.322463
&nbsp;&nbsp; -0.307369&nbsp;&nbsp; -0.906107&nbsp;&nbsp;&nbsp; 0.193699
&nbsp;&nbsp; -1.981258&nbsp;&nbsp; -3.073606&nbsp;&nbsp;&nbsp; 1.183995
&nbsp;&nbsp; -2.383603&nbsp;&nbsp; -1.356955&nbsp;&nbsp;&nbsp; 1.172659
&nbsp;&nbsp;&nbsp; 3.476329&nbsp;&nbsp;&nbsp; 1.135486&nbsp;&nbsp; 10.251900
&nbsp;&nbsp;&nbsp; 1.890056&nbsp;&nbsp;&nbsp; 1.354134&nbsp;&nbsp;&nbsp; 9.878797
&nbsp;&nbsp;&nbsp; 2.468625&nbsp;&nbsp; -0.171189&nbsp;&nbsp; 10.190649
&nbsp;&nbsp;&nbsp; 2.756603&nbsp;&nbsp;&nbsp; 1.609063&nbsp;&nbsp;&nbsp; 7.854401
&nbsp;&nbsp;&nbsp; 3.878756&nbsp;&nbsp;&nbsp; 0.287630&nbsp;&nbsp;&nbsp; 8.049958
&nbsp;&nbsp; -0.541399&nbsp;&nbsp;&nbsp; 1.516423&nbsp;&nbsp;&nbsp; 9.565387
&nbsp;&nbsp; -1.559845&nbsp;&nbsp;&nbsp; 0.420835&nbsp;&nbsp;&nbsp; 8.907845
&nbsp;&nbsp;&nbsp; -0.109696&nbsp;&nbsp;&nbsp; 0.602641&nbsp;&nbsp;&nbsp; 8.269094
&nbsp;&nbsp; -2.200211&nbsp;&nbsp;&nbsp; 2.697251&nbsp;&nbsp;&nbsp; 8.170188
&nbsp;&nbsp; -0.531017&nbsp;&nbsp;&nbsp; 2.989539&nbsp;&nbsp;&nbsp; 7.751505
&nbsp;&nbsp; -0.031957&nbsp;&nbsp; -1.535664&nbsp;&nbsp;&nbsp; 7.138901
&nbsp;&nbsp;&nbsp; 0.195362&nbsp;&nbsp; -2.499005&nbsp;&nbsp;&nbsp; 5.805463
&nbsp;&nbsp; -0.307369&nbsp;&nbsp; -0.906107&nbsp;&nbsp;&nbsp; 5.676699
&nbsp;&nbsp; -1.981258&nbsp;&nbsp; -3.073606&nbsp;&nbsp;&nbsp; 6.666995
&nbsp;&nbsp; -2.383603&nbsp;&nbsp; -1.356955&nbsp;&nbsp;&nbsp; 6.655659
&amp;END
&nbsp;
--
USTC Alumni Email System 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20051116/2943db63/attachment.html