List of all fdf arguments

Asked by Pierre Capiod on 2019-06-13


I would like to know if there is a way to know all of the fdf arguments available for siesta and the format of them. I recently discovered that we could use TZP2 or TZP3 as arguments for basis-set but it is not yet documented.
At some point, I saw that I could be possible to compute LDOS at specific kgrid points but is it implemented yet and if so, what is the function to call in the fdf file ?

Thank you for your help !
Pierre Capiod

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Nick Papior
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Best Nick Papior (nickpapior) said : #1

Of course we would preferably document all flags.

However, there are some flags that are more of minor technicalities that were programmed from an experimental point of view which does not necessarily make sense any more. So probably not all values are documented.

The easiest way to find fdf flags is to 1) read the manual, and 2) if you want all then go directly to the source: grep fdf_ Src/*

In the coming 4.2 release (current trunk version) LDOS.kgrid will be enabled to fine-tune your LDOS k-mesh. This is documented in the trunk manual.

Pierre Capiod (pierre.capiod) said : #2

Thanks Nick Papior, that solved my question.