[CPMD-list] The input files error?

=?gb2312?q?yong=20pei?= ypnju at yahoo.com.cn
Sat Jul 6 11:27:31 CEST 2002


 Dear sir,
  
   I have compile CPMD in our SGI-ORIGIN successfully.
But when I try to run a example with "cpmd.x input.in
> file.out ".The result have some errors in it .The
error information is as follows

  "GENERATE ATOMIC BASIS SET
   READ_BASIS  : ERROR IN READING INPUT FILE

   PROGRAM STOPS IN SUBROUTINE READ_BASIS|"


   The input file I use is writen as 

 "
    &CPMD
    OPTIMIZE WAVEFUNCTION
    &END
    &SYSTEM 
    SYMMETRY
    1
    CELL
    10.2612 1.0 1.0 0.0 0.0 0.0
    CUTOFF
    13.
    &END
    &ATOMS
    *SI_SGS  KLEINMAN-BYLANDER
    LMAX=P
    8
    .00000 .00000 .00000 1
    .00000 5.13000 5.13000 1
    5.13000 .00000 5.13000 1
    5.13000 5.13000 .00000 1
    2.56500 2.56500 2.56500 1
    2.56500 7.69500 7.69500 1
    7.69500 2.56500 7.69500 1
    7.69500 7.69500 2.56500 1
    &END
    etc.   "                         
   
   And I have copied the file SI_SGS  from :\PPLIBNEW
to the :\SOURCE . 
   Are there any errors in my input files or other
reasons ? Can you help me!

   Best regards,
   Shiling Yuan 
   P.R.China





 


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