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Could you provide the parameters description of the buildcell? #1

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dirocCen opened this issue Oct 20, 2022 · 2 comments
Open

Could you provide the parameters description of the buildcell? #1

dirocCen opened this issue Oct 20, 2022 · 2 comments

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@dirocCen
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Such as MINSEP SLACK SYMM XAMP.
I read the Buildcell Manual, but the documentation is not complete.
https://airss-docs.github.io/technical-reference/buildcell-manual/

@zhubonan
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zhubonan commented Oct 20, 2022

Thanks for your query!

MINSEP is the minimum species-wise separation
SLACK is a parameter to "relax" the MINSEP specification and also help for adjusting the structure into the specified MINSEP, through a "soft-sphere" interatomic potential.
SYMM controls the number of symmetires.
XAMP is a amplitude of random displacement in the X direction.

Unfortunately there is not a single official comprehensice manual/reference for buildcell.
It is better to actually learn in a practical way by running through the exmaples (and experiment base on those), especially the 1.X series which teachs how to do searching of Lennard-Jone clustesr/solids and will go through some common settings. They can be run on a normal laptop and does not require any other code installation (e.g. DFT) .

This python package is useful if you want to build something a bit more complex (e.g. interface/surfaces). To be honest, for bulk structure search I just use a text editor to write the seed file😆🤣

@dirocCen
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Thanks for your answers and suggestions. This python package is really helpful.

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