Comment 15 for bug 1783785
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| Roberto Robles (roberto-robles) wrote | #15 |
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(Get the code!)
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