[Wien] different :RTO values

Sun Apr 6 17:23:25 CEST 2025

Hello Lyudmila,

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.

Thanks,
Stefaan

________________________________
Van: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> namens Lyudmila <lyuka17 at gmail.com>
Verzonden: zondag 6 april 2025 14:31
Aan: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] different :RTO values

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

--
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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