Comment 16 for bug 1783785

Dear Roberto and Nick,

these are great news, as I had no idea that the off-site S-O calculations
were available from the trunk version. I will try to compile this version.
Can it be downloaded as a tgz file as other alpha or beta versions? Thanks
in advance for your help.

Best regards,

Andres Aguado

On Tue, 14 Aug 2018, Roberto Robles wrote:

> Dear Andrés and Nick,
>
> I have checked the dimer calculation with the development version of
> siesta (trunk series). In this version two S-O implementations exist:
> the onsite (from Jaime Ferrer, the same you are using in the 4.1 series)
> and the offsite (from Ramón Cuadrado, which we currently prefer since it
> involves less approximations). The behavior you are describing is
> reproduced in the onsite implementation, but not in the offsite, where
> the forces with the "TZ basis" remain below 0.1 eV/angs as expected.
>
> It remains to be seen the origin of the bug, but in the meantime you can
> check the trunk version. Your fdf file should use the offsite S-O
> without further modification.
>
> Best,
>
> Roberto
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https://bugs.launchpad.net/bugs/1783785
>
> Title:
> spin-polarized and spin-orbit calculations on a gold dimer crash
>
> Status in Siesta:
> New
>
> Bug description:
> Hi,
>
> I am using siesta-4.1-b3 version. I am calculating the gold dimer as a
> simple test of my pseudo and basis set. I have done all the main tests
> using a non-polarized calculation as Au_2 is obviously non-polarized.
> I found no problems at all. Then I wanted to see the effect of S-O
> coupling, but I first tried a spin-polarized calculation just as a
> sanity test. Both calculations (either spin-polarized or spin-orbit)
> proceed apparently well and the SCF convergence is reached. Just after
> that, when I guess the code prints out the final information (energy
> decomposition, dipole moment, etc) the code crashes, both in parallel
> and in serial (in serial I can read "Bus error"; in parallel not much
> information).
>
> I attach both the psf file with the pseudo and the fdf file below. I
> have checked that the mistake is only in the "Spin" order. If you set
> "Spin non-polarized" it works. If you just change this to "Spin
> polarized" it crashes.
>
> Any help will be appreciated. I'm not sure of this is a bug of a
> compiling problem, but the code compiled without any problem. And the
> spin-unpolarized calculation gives almost exactly the same result as
> 4.0.2 version, so it seems OK.
>
> Thanks in advance
>
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