[ase-users] Returning B' from eos.fit()

[Ask Hjorth Larsen]

Hi,

Am Do., 13. Sep. 2018 um 10:43 Uhr schrieb Daniel Marchand via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Hi Everyone,
>
> It seems like the eos.fit() function only returns E0, V0 and B. However, in my use case I also need the derivative of bulk modulus, B'.
>
> I know that this variable must be computed within ASE, but is there a way I can access this variable?
>
> e.g. it would be nice to have something like:
>
> v0, e0, B, B_p = eos.fit()
>
> or maybe
>
> v0, e0, B, B_p = eos.fit(return_bulkmod_derivative=True)

Sorry, you would need to hack a bit to get extra things out.

Best regards
Ask

>
>
> Best,
>
> Daniel
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