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
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