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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Lyudmila Dobysheva
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http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)72-87-79 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: [email protected] (office), [email protected] (home)
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