Subject: jaguar

From: Sanja Sekusak <[email-masked]>
Date: Mon, 12 Feb 2001 10:42:39 +0100 (MET)

Hi everybody,

recently I started using Jaguar program from
Schroedinger Inc. For some systems I
obtained error messages like:

       t  p  i  c  r                               RMS    maximum
       e  d  i  u  i                     energy  density   DIIS  
       r  t  s  t  d     total energy    change  change    error 
  
etot   1  N  N  2  U -2481.51723473844           3.2E-01  2.6E-01
etot   2  Y  Y  6  M -2486.10562276824  4.6E+00  1.0E-02  1.5E-01
  ERROR: fatal error -- see standard output
etot   3  N  N  2  U -2699.88618055683  2.1E+02  1.0E-02  1.5E-01
Error: jaguar died in program scf

Sometimes this problem can be solved using a fine grid for the dft
calculation, but in some cases I couldnt get around it.
Any suggestions are very welcome.
  Best regards, Sanja Sekusak