[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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