[Wien] different :RTO values

[Stefaan Cottenier]

Dear WIEN2k community,

I'm puzzled by an observation which I could boil down to the following two simple test cases:

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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