[DFTB-Plus-User] Is it possible for DFTB+ with dpdata

[Ben Hourahine]

Hello Zhang,

DFTB+ can read POSCAR files, but does not currently generate OUTCAR files.

You probably should contact the developers of dpdata if you want them to
directly support DFTB+ output (or if they can connect to an intermediate
code like ASE or i-PI sockets that can then drive DFTB+).

Regards

Ben

On 03/07/2021 04:36, bob wrote:
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> Dear all:
>      Deepmd is a hot area for perform molecular dynamics. It needs
>  first principle calculations to provide training data. But VASP is
> too expensive, the DFTB+ is no expensive and the accuracy is good. I
> want to use DFTB+ to create the training data. The problem is that, I
> need dpdata ( https://github.com/deepmodeling/dpdata
> <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdeepmodeling%2Fdpdata&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C5f142f8a25744e586bbc08d93dd3c29c%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637608802420029714%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=j%2FaBNWsyMk43Vd8eO6MhfLfZSLMb36obBQprDVja5T0%3D&reserved=0>)
> to collect data from DFTB+, I am not good at this area. DFTB+ will be
> added to this?
> Thanks
> Best regards,
> Chunbo Zhang 
>   
>
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         Dr. B. Hourahine, Senior lecturer
            SUPA, Department of Physics,
             University of Strathclyde,
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