[gpaw-users] Speeding up calculation for DFT/MD?

[Ask Hjorth Larsen]

Hi

2013/4/22 Lars Smykalla <lars.smykalla at physik.tu-chemnitz.de>:
> Hello,
>
> sorry for interfering.
>
>> and be sure to use xc='oldLDA' or 'oldPBE' if you can as
>> this is much faster than the default libxc implementation.
>
> What is the difference to the default PBE?
> Will oldPBE give the same energy but just faster?
>
>
> Greetings,
> Lars

They are just implementations outside libxc.  libxc is extremely slow.

There may a very small difference due to numerics.

Regards
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