[CPMD-list] PROGRAM STOPS IN SUBROUTINE READ | END OF FILE

Chang Y. Won won2 at uiuc.edu
Mon Apr 23 21:30:01 CEST 2007


Dear CPMD, 

I'm trying to run molecular dynamics (CP-MD) after wave function optimization. Whenever I tried it, I always get the same massage after  26.80 SECONDS of INITIALIZATION TIME: 

***      MDPT| SIZE OF THE PROGRAM IS  164796/ 950308 kBYTES ***
                                                                                                                             
                                                                                                                              PROGRAM STOPS IN SUBROUTINE READ_N| END OF FILE [PROC=   0]


Could anyone help me ?
Thank you very much in advance. 


Following is my input file.


&CPMD
  MOLECULAR DYNAMICS
  RESTART WAVEFUNCTION COORDINATES LATEST
  TRAJECTORY XYZ
  TEMPCONTROL IONS
  300 50
  TIMESTEP
  8.0
  EMASS
  890.0
  MAXSTEP
  5000
  MEMORY BIG
&END
                                                                                                                             
&DFT
  FUNCTIONAL BLYP
&END
                                                                                                                             
&SYSTEM
  SYMMETRY
  1
  CELL
  66.0000  1.0  1.0  0  0  0
  CUTOFF
  70.0
&END
                                                                                                                             
&BASIS
  PSEUDO AO 2
  0 1
&END
                                                                                                                             
                                                                                                                             
&ATOMS
*O_MT_BLYP.psp  KLEINMAN-BYLANDER
   LMAX=P
   15
   .............
&END


Best, 

Chang Yeon Won
-------------------------------------------------------------------------
Grad. Res. Asst. (Ph.D Candidate)
Computational MEMS/Nano Lab
3213 Beckman Institute 
University of Illinois at Urbana-Champaign    
405 N. Mathews Avenue
Urbana, IL 61801                            Office (217)244-1964
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