[Wien] different :RTO values
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Sun Apr 6 18:39:13 CEST 2025
Hmm.... The automatic initialization by -prec 0 was meant for a quick test only. It is the lowest level of precision, and indeed gives a lower basis set size.
As your comparison with Rkm 6.5 shows, it is indeed the core/valence of 3s that gives the change in :RTO, and the basis set size will hardly matter for this.
The difference in :ENE is probably because the 3s when being core electrons are treated fully relativistically, whereas they are scalar-relativistic when taken to be valence electrons.
My conclusion remains that it is the core/valence choice of Fe-3s alone that leads to the big change in :RTO, and it remains to be understood why in my initial test case these two different crystals lead to a :RTO that has once a value close to that 15309 (similar to 3s as core), and once close to 15261 (similar to 2s as valence), although in both of my cases the -ecut 11 has assigned the Fe-3s to be valence electrons.
Stefaan
________________________________
Van: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> namens Lyudmila <lyuka17 at gmail.com>
Verzonden: zondag 6 april 2025 18:25
Aan: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] different :RTO values
06.04.2025 18:23, Stefaan Cottenier via Wien wrote:
> Thanks for checking, and for this additional observation. Agreed, with
> "-ecut -6" it works as usual, but with "-ecut -11" it doesn't. I
> hadn't suspect this as a possible reason. And although I would expect
> that :RTO should be well-defined for either choice, it may be that it
> isn't (maybe it can't handle a 3s and 4s as valence simultaneously?).
> Or it could be a bug.
> For now, I'll calculate my isomer shifts by an additional scf-cycle
> with the 3s as core, as a temporary work-around.
I don't know how automatic initialization works, but do pay attention:
for these two cases
init_lapw -prec 0 -ecut -11 -sp
have put different Rkmax (5.5 and 6.5), in my installation at least.
But with both Rkm=6.5 there is still a difference
Rkm=6.5 :MMTOT: :ENE :RTO001
test2-core3s-cc0001 13.50740 -18395.45013356 15308.962923
test2-val3s-cc0001 13.61144 -18392.30987127 15261.536598
I'd say, rather large difference in ENE. Maybe it is necessary to
increase Rkm?
I've tried even to take clm from core3s calculation (correct) and to
continue with val3s,
This has given the same difference in RTO.
04.04.2025 19:24, Stefaan Cottenier via Wien wrote:
> > I'm puzzled by an observation which I could boil down to the following
> > two simple test cases:
> Dear Stefaan,
>
> Yes, this looks a puzzle.
> Usual values in my systems are 15308-15309, the second 15259.503192
> looks wrong.
> I usually take 3s level into the core when choosing E=-6Ry.
> When I have taken 3s as valence I also had the like strangeness.
> If I put 3s into core the result is usual (self consistent calculations):
> test1 val3s :RTO001: 1 192.948473 15115.793018 15308.741492
> test2 val3s :RTO001: 1 144.699393 15116.823666 15261.523059
> test1 core3s :RTO001: 1 6.263063 15302.654746 15308.917809
> test2 core3s :RTO001: 1 5.097620 15303.863569 15308.961190
>
> So, when 3s is in core the result looks normal. Do not know why this
> happens...
>
> Best wishes
> Lyudmila
>
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> Lyudmila Dobysheva
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>
> > For the two attached structure files, do:
> >
> > init_lapw -prec 0 -ecut -11 -sp
> > runsp -i 1
> > grep :RTO001 case.scf
> >
> > For test1, this gives:
> >
> > :RTO001: 1 192.208707 0.000000 15115.811643 15308.020350
> >
> > For test2, the result is:
> >
> > :RTO001: 1 143.691518 0.000000 15115.811674 15259.503192
> >
> > This is in the very first iteration, not self-consistent. But these
> > numbers will not change significantly when going to selfconsistency.
> >
> > You see that the valence contribution to :RTO is very different for
> > both cases, in spite of this being for the same element, with the same
> > R0 value, the same radial grid, the same RMT, the same
> initialization,...
> >
> > I've done several different cases with similar structures, most of
> > them end up like test2, but a few behave as in test1. I guess I'm
> > overlooking something simple, but I don't see why these are different...
> >
> > Any suggestion? (or maybe a check whether you get similar results with
> > this test, to exclude it is an issue of the compute facility?)
> >
> > Thanks,
> > Stefaan
> >
> > _______________________________________________
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> >
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Lyudmila Dobysheva
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