Author Topic: A question about relax  (Read 5188 times)

tom2003cat

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A question about relax
« on: January 11, 2009, 02:43:14 am »
Hello,
   I am new to turbomole. I am doing optimazation with COSMO model. But I am getting the following error messages:

force constant matrix will be read from $forceapprox

  for BFGS(rank n) update of the hessian :
      norm(g)  =*********
      max(|g|) =*********  (threshold = 0.01)
    averag(g)  =*********  (threshold = 0.001)
 !!! WARNING !!! <diainv>: Matrix singular
determinant: 0.38685626-174 threshold: 0.10000000D-89

  EXPECTED ENERGY CHANGE from <g|F|g> : -133.73330
  OBSERVED ENERGY CHANGE              :   -7.92157 mHartree

 gradient            1   gchk :    18257644000.4163        gold :
   18257643999.0837

 MODTRACE: no modules on stack

  GETOLD : gradient mismatch !
 relax ended abnormally
relax step ended abnormally
next step = relax
RELAX termination criterium:= 0

  I would be grateful for any help to resolve this issue.
  Many thaks.

christof.haettig

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Re: A question about relax
« Reply #1 on: January 11, 2009, 11:46:23 am »
At which step did you get this error? Did you check if your internal coordinates are reasonable? Do you use symmetry?