[CPMD-list] EKINEC=0 and unreasonable TEMPP: error while using Nose-Hoover chain thermostat after quenching

[huawj]

Dear Sir£¬
	I am doing a  NVT simulation for (31H2O + 1HCl) at 300K. 
    I started from a equilibrated configuration using classical md. Then I  relaxed the configuration using velocity rescaling for 1 ps , and then quenched the electrons to the BO surface for 50 steps. The values after quenching are:
        NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCP
         50  0.02529   317.8    -490.88163    -490.73972    -490.71443   0.103E+00    9.45

    Finally, in this step, I do the simulation using Nose-Hoover chain thermostat. But the EKINC becomes ZERO,
and TEMPP values during  are quite unreasonable. And it terminated after 20 steps ! What's wrong in my input file? Can you give some suggestions? Thank you.(The input file and the output file of this step is listed following.)


==input file==
	&CPMD
	MOLECULAR DYNAMICS CP
    RESTART WAVEFUNCTION VELOCITIES COORDINATES LATEST
	TRAJECTORY XYZ SAMPLE
	 20
	NOSE IONS MASSIVE
 	 300.0 2500.0
	NOSE ELECTRONS MASSIVE
     0.01 10000.0	
	TIMESTEP
 	 7.0
    MAXSTEP
     120000
    EMASS
   	 1000.0
	RESTFILE
 	 40
	STORE
 	 3000
	MEMORY BIG
	&END

 ==output file==   
       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
         1  0.00000   759.5    -242.11736    -241.36324    -241.36324   0.489E-04   10.92
         2  0.00000  4110.5    -243.64328    -241.37459    -241.37459   0.619E-03    7.64
         3  0.00000 10273.6    -246.49174    -241.39447    -241.39447   0.409E-02    7.63
         4  0.00000 18074.5    -250.31515    -241.41833    -241.41833   0.147E-01    7.63
         5  0.00000 25637.1    -254.66006    -241.44255    -241.44255   0.374E-01    7.64
         6  0.00000 30954.1    -259.05802    -241.46416    -241.46416   0.761E-01    7.64
         7  0.00000 32946.6    -263.13057    -241.47833    -241.47833   0.132E+00    7.69
         8  0.00000 31990.8    -266.65986    -241.48438    -241.48438   0.202E+00    7.71
         9  0.00000 29322.9    -269.58956    -241.48938    -241.48938   0.283E+00    7.69
        10  0.00000 26105.4    -271.97136    -241.49471    -241.49471   0.372E+00    7.85
        11  0.00000 23014.0    -273.90190    -241.49751    -241.49751   0.464E+00    7.83
        12  0.00000 20310.9    -275.48039    -241.50002    -241.50002   0.558E+00    7.86
        13  0.00000 18037.6    -276.79034    -241.50341    -241.50341   0.653E+00    7.86
        14  0.00000 16149.0    -277.89625    -241.50586    -241.50586   0.748E+00    8.08
        15  0.00000 14578.0    -278.84641    -241.50682    -241.50682   0.843E+00    8.33
        16  0.00000 13260.8    -279.67689    -241.50712    -241.50712   0.937E+00    8.22
        17  0.00000 12144.9    -280.41488    -241.50738    -241.50738   0.103E+01    7.88
        18  0.00000 11189.2    -281.08114    -241.50772    -241.50772   0.112E+01    7.72
        19  0.00000 10363.1    -281.69172    -241.50810    -241.50810   0.121E+01    7.72
        20  0.00000  9644.2    -282.25903    -241.50844    -241.50844   0.130E+01    7.73
 		PROGRAM STOPS IN SUBROUTINE DETERM| ILLEGAL RESULTS [PROC=   2]

    
¡¡¡¡
Best regards, 				

Weijie Hua
Institute of Theoretical and Computational Chemistry,
Key Laboratory of Mesoscopic Chemistry,
School of Chemistry and Chemical Engineering,
Nanjing University,Nanjing 210093,
P.R.China
Email:huawj at itcc.nju.edu.cn
2006-10-04