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Development version of i-PI
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DFTB+ examples #202

Open kuenzeln opened 7 years ago

kuenzeln commented 7 years ago

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 When trying to do the dftb+ examples I realized that the input files are a bit outdated.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 dftbin.hsd and not dftbpin.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 commented 6 years ago

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

ceriottm commented 6 years ago

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

On 21 November 2017 at 15:43, Venkat Kapil notifications@github.com wrote:

Thanks @kuenzeln https://github.com/kuenzeln Can you point us to the specific examples that fail ?

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