Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 89

SCF does not do zero-iteration calculation - a bug maybe?

Dear users,
I want to get a DFT energy from a RasOrb. SCF understands the intention (ITER=0), and then fails.
Same problem for h5 or RasOrb.

++ Convergence information
                                             No optimization is performed
                                  Results refer to input orbitals read from /home/andrew/jobs/Cr_CF/Cr_oct_4.RasOrb.1

       Single iteration finished!

--

 DMat: iPsLst.le.0
 iPsLst=                    0
--- Stop Module: scf at Tue Apr 29 14:00:29 2025 /rc=_RC_INTERNAL_ERROR_ ---
*** files: Cr_oct_4.scf.h5 Cr_oct_4.UhfOrb xmldump
    saved to directory /home/andrew/jobs/Cr_CF

From what I can read in src/scf/dmat.f - I get the feel that the code will inevidably fail if last iter is 0, albeit I cannot prove it.