DFTB+ examples

[kuenzeln]

Hi,

I was told to open an issue here about it.
When trying to do the dftb+ examples I realized that the input files are a bit outdated. They are still for parser V4 and the new one is V5.
Also you should provide the dftb+ input file as dftb_in.hsd and not dftb_pin.hsd, because that is the already parsed version and doesn't work as an input for dftb+.
The driver shouldn't be "i-pi" but "Socket" with the belonging right keywords.

Also: The keyword OldRepulsiveSum is not included in the DFTB+ version 17.1 anymore.

Cheers
Nicolas

[venkatkapil24]

Thanks @kuenzeln Can you point us to the specific examples that fail ?

[ceriottm]

Even better, if you could update the inputs and either send us a patch or open a PR we'd be very very grateful.

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On 21 November 2017 at 15:43, Venkat Kapil ***@***.***> wrote: Thanks @kuenzeln <https://github.com/kuenzeln> Can you point us to the specific examples that fail ? — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#202 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ABESZ7hYau3o9ITkLNwX39XZm7ITYreOks5s4uGPgaJpZM4PM-8u> .