Dear Prof. Blaha, Thank you so much for your further great help!
I followed your suggestions and found a possible reason. The problem is with oneAPI (2024-2025) which is very buggy. Its setvar.sh cannot detect errors when siteconfig has link errors. Although the wien2k compilation has no errors, when the mixer calls its routines, it produces two different results on the :INFO lines, which is the first warning, after the 4th iteration. I used two different accounts on the same machine, but it gave different results as well. I found an older compiler which does not need oneAPI. Things are back to normal. Thank you so much once again! Best wishes, Guoping On Sat, Dec 20, 2025 at 4:01 AM Peter Blaha <[email protected]> wrote: > Clearly, :DIS seems to converge. So "mixer" cannot be the problem, since > it produces a density which is identical to the new density in the next > iteration (within 0.0000001). > In any case, on machine2 you still have a non-zero :dis, while on > machine 1 it is zero to all digits. So scf quality is not EXACTLY the > same (although for ALL practical purposes it is the same). > > Sure, you should check the convergence of the total energy (and other > quantities like :FGL, :EFG :VCOUL :FER ...) as well. > > > Eigenenergies are > > > > 57 0.555640059910 0.55363321799308D-03 > > 58 0.555640061603 0.55363321799308D-03 > > 59 0.740271026751 0.00000000000000D+00 > > 60 0.740271028515 0.00000000000000D+00 > > 61 0.748205005635 0.00000000000000D+00 > > 62 0.748205006555 0.00000000000000D+00 > > ------------------------------------------------------------------- > > 57 0.555640058339 0.55363321799308D-03 > > 58 0.555640061273 0.55363321799308D-03 > > 59 0.740271025639 0.00000000000000D+00 > > 60 0.740271027711 0.00000000000000D+00 > > 61 0.748205004954 0.00000000000000D+00 > > 62 0.748205005071 0.00000000000000D+00 > > I do not understand these numbers. What should they be ??? > > Check convergence of eigenvalues with :EIGxxxx > > > Momentum matrix elements: They are determined only up to a phase (same > with the eigenvectors). So you cannot compare plain numbers between 2 > machines for these quantitites. > > Regards > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Email: [email protected] > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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