[CPMD-list] Timestep problem

[Younes Ansari]

Dear CPMD-list:

        I have decreased the timestep to 3 and I didn’t get any NAN on my results 

&CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNCTION COORDINATES LATEST
  TRAJECTORY XYZ
  TEMPCONTROL IONS        
  500 5
  TIMESTEP

  3

  MAXSTEP
  100                                                                         
&END                                   
&DFT
  FUNCTIONAL LDA
&END

&SYSTEM                         
  SYMMETRY
    1
  CELL
    9.000  1.0  1.0  0  0  0
  CUTOFF        
    70.0         
    ANGSTROM
&END      
                      
&ATOMS              
*Cs_q1_LDA                                       
   LMAX=S 
   22                                                                      
      -3.779452      -3.779452      -1.889726
      -3.779452      -3.779452       1.889726                         
      -1.889726      -1.889726       0.000000
      -3.779452       0.000000      -1.889726
      -3.779452       3.779452      -1.889726
      -3.779452       0.000000       1.889726
      -3.779452       3.779452       1.889726                                   
      -1.889726       1.889726       0.000000                                   
       0.000000      -3.779452      -1.889726                                   
       3.779452      -3.779452      -1.889726                                   
       0.000000      -3.779452       1.889726
       3.779452      -3.779452       1.889726
       1.889726      -1.889726       0.000000
       0.000000       0.000000      -1.889726
       3.779452       0.000000      -1.889726
       0.000000       3.779452      -1.889726  
       0.000000       0.000000       1.889726
       3.779452       3.779452      -1.889726
       0.000000       3.779452       1.889726                                   
       3.779452       3.779452       1.889726               
       3.779452       0.000000       1.889726
       1.889726       1.889726       0.000000   

&END                                      

 

I want to know if there is anyway to increase the timestep to 1000 without getting any NANs or without any big physical changes.

 

 THANKS………..


		
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