Author Topic: symmetry of e representation not preserved in dscf with S6 symmetry  (Read 2533 times)

vormar

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Dear All,

We are having issues with simple ground state DFT (PBE functional) calculations performed with the dscf module

 WARNING
 Symm. of e-repr. not preserved in       56953 cases
 Max deviation in the symm. blocks:   826744.679996558

Obviously, the SCF cycle does not converge. This is a pretty large germanium-hydrogen system (488 electrons) with DZP-ECP basis set and a closed shell ground state at S6 symmetry. Smaller systems give similar warnings with orders of magnitude smaller deviations in "symm. blocks" but at the end they seem to be well converged and the results are meaningful. We found similar reports on the forum but no real solution was given (apart from a bug fix in an earlier version of Turbomole). The warning has obviously a lot to do with the specific point group symmetry, and certainly removing explicit S6 symmetry could help, but we would like to keep the point group order as high as we can for computational reasons.

Turbomole v. 6.3.1 was run in MPI parallel mode (8 cores) on a 64 bit machine.

Thanks,
Marton Voros
PhD candidate
Department of Atomic Physics
Budapest University of Technology and Economics
Budafoki út 8., H-1111, Budapest, Hungary