Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

Weird error with no apparent reason in RASSCF

Dear Community,

I was running a calculation similar to many other I do, and just once I've got this error in RASSCF (after the "converged after 128 iterations" line):

 INVERSION PROBLEM NUMBER..  1
 INVERSION PROBLEM NUMBER..  1
 INVERSION PROBLEM NUMBER..  1
 INVERSION PROBLEM NUMBER..  1
      129   3   21    0  -427.40678997   -0.72E-07*  0.75E-03  109 733 1  0.25E-04   0.75   0.38    QN   YES    0:06:49
 David: nBasVec less than lRoots
 nBasvec, lRoots =                     2                    4

The system has 3000+ Cholesky vectors, thus I wonder what is meant by nBasvec...
The disk was not full, no side process touched the workdir - at least that I know of.

What can it be?

Thank you, and happy holydays!
Andrew